methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(6-methylpyridin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 721222
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCc1nc(ccc1)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C23H29N3O3/c1-15-9-6-7-12-18(15)20-19(13-23(3,26(20)4)22(28)29-5)21(27)24-14-17-11-8-10-16(2)25-17/h6-12,19-20H,13-14H2,1-5H3,(H,24,27)/t19-,20-,23-/m0/s1
• InChIKey: WXFSENNNKQRRCI-JTAQYXEDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(6-methylpyridin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(6-methylpyridin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-({[(6-methyl-2-pyridinyl)methyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.2797785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50673026
• LogD (pH = 7.4): 2.2514684
• Log P: 2.677256
• 摩尔折射率: 111.4952 cm^3
• 极化性: 43.733913 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: 3.13
• LOG S: -3.96
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5