(2S,4S)-N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 499608
• 分子式: C33H31ClFN3O2S
• 平均质量: 588.1345432
• 单一同位素质量: 587.18095415
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1c(F)cccc1Cl
• Canonical SMILES: COc1ccc(cc1)S[C@H]1C[C@H](N(C1)Cc1c(F)cccc1Cl)C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C33H31ClFN3O2S/c1-40-24-13-15-25(16-14-24)41-26-18-32(38(19-26)20-27-28(34)6-4-7-29(27)35)33(39)36-23-12-11-22-10-9-21-5-2-3-8-30(21)37-31(22)17-23/h2-8,11-17,26,32,37H,9-10,18-20H2,1H3,(H,36,39)/t26-,32-/m0/s1
• InChIKey: DASHMLAWUWHAPJ-IEWVHIKDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chloro-6-fluorobenzyl)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.996928
• LogD (pH = 7.4): 7.700551
• Log P: 7.7236323
• 摩尔折射率: 166.5486 cm^3
• 极化性: 63.168743 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 8.21
• LOG S: -8.18
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6