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0UQ

Summary
Name:(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
Formula:C24 H32 F N3 O3 S
Formal charge:0
Formula weight:461.593 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
OpenEye OEToolkits1.7.6(6R,9S)-1-(3-fluorophenyl)-3,9-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-2$l^{6}-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc4cccc(N3C1(CCN(C(C)C1)Cc2cccc(OC(C)C)c2)CN(C)S3(=O)=O)c4
InChIInChI1.03InChI=1S/C24H32FN3O3S/c1-18(2)31-23-10-5-7-20(13-23)16-27-12-11-24(15-19(27)3)17-26(4)32(29,30)28(24)22-9-6-8-21(25)14-22/h5-10,13-14,18-19H,11-12,15-17H2,1-4H3/t19-,24+/m0/s1
InChIKeyInChI1.03CVPXZTQJPHYLAQ-YADARESESA-N
SMILES_CANONICALCACTVS3.370CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)c1
SMILESCACTVS3.370CC(C)Oc1cccc(CN2CC[C]3(C[CH]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6C[C@H]1C[C@]2(CCN1Cc3cccc(c3)OC(C)C)CN(S(=O)(=O)N2c4cccc(c4)F)C
SMILESOpenEye OEToolkits1.7.6CC1CC2(CCN1Cc3cccc(c3)OC(C)C)CN(S(=O)(=O)N2c4cccc(c4)F)C

222415

数据于2024-07-10公开中

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