(2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 492948
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)N(CC)C)C1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CCN(C(=O)[C@H]1C[C@@](N([C@H]1c1cccnc1)C)(CC(C)C)C(=O)O)C
• InChI: InChI=1S/C19H29N3O3/c1-6-21(4)17(23)15-11-19(18(24)25,10-13(2)3)22(5)16(15)14-8-7-9-20-12-14/h7-9,12-13,15-16H,6,10-11H2,1-5H3,(H,24,25)/t15-,16-,19-/m0/s1
• InChIKey: WUWKBRXPEANCID-BXWFABGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.558173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8164042
• LogD (pH = 7.4): -0.81597453
• Log P: -0.81568635
• 摩尔折射率: 96.3219 cm^3
• 极化性: 37.731163 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 1.51
• LOG S: -3.79
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6