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

• ChemBase编号: 313848
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)OC)C)c1cc(Cl)ccc1)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1)Cl)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C21H24ClN3O3/c1-24(13-16-9-4-5-10-23-16)20(26)17-12-18(21(27)28-3)25(2)19(17)14-7-6-8-15(22)11-14/h4-11,17-19H,12-13H2,1-3H3/t17-,18-,19-/m0/s1
• InChIKey: USSRWAZXEGYWOR-FHWLQOOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5619371
• LogD (pH = 7.4): 2.3949769
• Log P: 2.4274194
• 摩尔折射率: 106.8507 cm^3
• 极化性: 42.08274 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.56
• LOG S: -2.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5