(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 672901
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCc1cnccc1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCc1cccnc1)C(=O)O
• InChI: InChI=1S/C22H27N3O4/c1-4-22(21(27)28)12-18(20(26)24-14-15-6-5-11-23-13-15)19(25(22)2)16-7-9-17(29-3)10-8-16/h5-11,13,18-19H,4,12,14H2,1-3H3,(H,24,26)(H,27,28)/t18-,19-,22-/m0/s1
• InChIKey: KHQBJQZTNHGPGP-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-{[(pyridin-3-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.142242
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6261156
• LogD (pH = 7.4): -0.56241006
• Log P: -0.5633024
• 摩尔折射率: 108.6028 cm^3
• 极化性: 42.4762 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -4.16
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7