(2S,4S,5R)-1,2-dimethyl-4-{methyl[(3-methylpyridin-2-yl)methyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 462973
• 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(=O)N(Cc2ncccc2C)C)C[C@]1(C(=O)O)C)c1c(C)cccc1)C
• Canonical SMILES: CN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)Cc1ncccc1C
• InChI: InChI=1S/C23H29N3O3/c1-15-9-6-7-11-17(15)20-18(13-23(3,22(28)29)26(20)5)21(27)25(4)14-19-16(2)10-8-12-24-19/h6-12,18,20H,13-14H2,1-5H3,(H,28,29)/t18-,20-,23-/m0/s1
• InChIKey: YVNRCKGMPPMPBL-LEDOBFOHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-1,2-dimethyl-4-{methyl[(3-methylpyridin-2-yl)methyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-1,2-dimethyl-4-{methyl[(3-methylpyridin-2-yl)methyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-1,2-dimethyl-4-({methyl[(3-methylpyridin-2-yl)methyl]amino}carbonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3667872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36381784
• LogD (pH = 7.4): 0.40539572
• Log P: 0.4047622
• 摩尔折射率: 112.0725 cm^3
• 极化性: 43.479877 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.79
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5