(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 674130
• 分子式: C29H28FN3O2S
• 平均质量: 501.6149232
• 单一同位素质量: 501.18862637
• SMILES: N1([C@H](C(=O)NCc2c(OC)cccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1Cc1ccnc2c1cccc2)Sc1ccc(cc1)F
• InChI: InChI=1S/C29H28FN3O2S/c1-35-28-9-5-2-6-20(28)17-32-29(34)27-16-24(36-23-12-10-22(30)11-13-23)19-33(27)18-21-14-15-31-26-8-4-3-7-25(21)26/h2-15,24,27H,16-19H2,1H3,(H,32,34)/t24-,27+/m1/s1
• InChIKey: KGGOWFVWQUNUKE-SQHAQQRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-N-(2-methoxybenzyl)-1-(4-quinolinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.587825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7092667
• LogD (pH = 7.4): 4.439828
• Log P: 4.9811044
• 摩尔折射率: 141.9529 cm^3
• 极化性: 56.243584 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.36
• LOG S: -6.09
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7