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

• ChemBase编号: 863591
• 分子式: C36H34N4O2S
• 平均质量: 586.74576
• 单一同位素质量: 586.24024735
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1CN([C@@H](C1)C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C36H34N4O2S/c1-42-28-14-16-29(17-15-28)43-30-21-35(40(23-30)22-26-18-19-37-33-9-5-3-7-31(26)33)36(41)38-27-13-12-25-11-10-24-6-2-4-8-32(24)39-34(25)20-27/h2-9,12-20,30,35,39H,10-11,21-23H2,1H3,(H,38,41)/t30-,35-/m0/s1
• InChIKey: ZHMZALYRUSCZCK-QGRQJHSQSA-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}-4-[(4-methoxyphenyl)sulfanyl]-1-(quinolin-4-ylmethyl)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}-4-[(4-methoxyphenyl)sulfanyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-4-[(4-methoxyphenyl)thio]-1-(4-quinolinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.78808
• LogD (pH = 7.4): 6.5347767
• Log P: 7.1345406
• 摩尔折射率: 175.4487 cm^3
• 极化性: 68.328964 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 7.24
• LOG S: -8.13
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6