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

• ChemBase编号: 471061
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: [C@]1(N([C@H]([C@H](C1)C(=O)NCCOC)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: COCCNC(=O)[C@H]1C[C@@](N([C@H]1c1cccnc1)C)(CC(C)C)C(=O)O
• InChI: InChI=1S/C19H29N3O4/c1-13(2)10-19(18(24)25)11-15(17(23)21-8-9-26-4)16(22(19)3)14-6-5-7-20-12-14/h5-7,12-13,15-16H,8-11H2,1-4H3,(H,21,23)(H,24,25)/t15-,16-,19-/m0/s1
• InChIKey: NBUUHKIUOGHHDB-BXWFABGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3342695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.443876
• LogD (pH = 7.4): -1.4435456
• Log P: -1.443227
• 摩尔折射率: 97.7201 cm^3
• 极化性: 38.442368 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -3.33
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 8