(3S,4S)-1-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 649534
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc2CCCc2[nH]c1=O)C
• InChI: InChI=1S/C17H22N2O4/c1-9(2)12-7-19(8-13(12)17(22)23)16(21)11-6-10-4-3-5-14(10)18-15(11)20/h6,9,12-13H,3-5,7-8H2,1-2H3,(H,18,20)(H,22,23)/t12-,13+/m0/s1
• InChIKey: QMZZBBKUQJWCGA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-{2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[(2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-3-yl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.177074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7106625
• LogD (pH = 7.4): -2.4192808
• Log P: 0.629755
• 摩尔折射率: 85.8062 cm^3
• 极化性: 32.3547 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.99
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3