methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 690257
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCc1cnccc1)c1c(Cl)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1Cl)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H24ClN3O3/c1-21(20(27)28-3)11-16(19(26)24-13-14-7-6-10-23-12-14)18(25(21)2)15-8-4-5-9-17(15)22/h4-10,12,16,18H,11,13H2,1-3H3,(H,24,26)/t16-,18-,21-/m0/s1
• InChIKey: AAMJHQJPXUXEJN-MDKPJZGXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2-chlorophenyl)-1,2-dimethyl-4-{[(3-pyridinylmethyl)amino]carbonyl}-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.606644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4681776
• LogD (pH = 7.4): 2.5056338
• Log P: 2.5550375
• 摩尔折射率: 107.1895 cm^3
• 极化性: 42.086273 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.25
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5