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

• ChemBase编号: 865517
• 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)NCc1ncccc1)c1c(Cl)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1Cl)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H24ClN3O3/c1-21(20(27)28-3)12-16(19(26)24-13-14-8-6-7-11-23-14)18(25(21)2)15-9-4-5-10-17(15)22/h4-11,16,18H,12-13H2,1-3H3,(H,24,26)/t16-,18-,21-/m0/s1
• InChIKey: VOPQZGRELMCVEQ-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-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2-chlorophenyl)-1,2-dimethyl-4-{[(2-pyridinylmethyl)amino]carbonyl}-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.463844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6275953
• LogD (pH = 7.4): 2.5900984
• Log P: 2.6365094
• 摩尔折射率: 106.6673 cm^3
• 极化性: 42.087105 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: -3.69
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5