(3S,4S)-4-(propan-2-yl)-1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 499837
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)NCc1ncccc1)C(C)C)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C16H23N3O3/c1-11(2)13-8-19(9-14(13)16(21)22)10-15(20)18-7-12-5-3-4-6-17-12/h3-6,11,13-14H,7-10H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+/m0/s1
• InChIKey: PJOVVBDNYGQWBM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(propan-2-yl)-1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-{2-oxo-2-[(2-pyridinylmethyl)amino]ethyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9812644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1919563
• LogD (pH = 7.4): -2.1962676
• Log P: -2.1785793
• 摩尔折射率: 81.9732 cm^3
• 极化性: 32.220448 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 0.88
• LOG S: -0.88
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6