(3S,4R)-4-(pyridin-3-yl)-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 509472
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C[C@H]([C@@H](C1)c1cnccc1)C(=O)O)C(=O)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C17H22N2O4/c20-13-5-3-11(4-6-13)16(21)19-9-14(15(10-19)17(22)23)12-2-1-7-18-8-12/h1-2,7-8,11,13-15,20H,3-6,9-10H2,(H,22,23)/t11-,13+,14-,15+/m0/s1
• InChIKey: HZMLLQSPDICEBH-PMOUVXMZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-3-yl)-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-3-yl)-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(cis-4-hydroxycyclohexyl)carbonyl]-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.990279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1842645
• LogD (pH = 7.4): -2.8193152
• Log P: -0.6642493
• 摩尔折射率: 83.1676 cm^3
• 极化性: 32.458366 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -1.6
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3