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

• ChemBase编号: 589121
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-10(2)13-8-20(9-14(13)18(22)23)17(21)12-7-11-5-4-6-15(11)19-16(12)24-3/h7,10,13-14H,4-6,8-9H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: OSELXQJERIKFFP-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8551726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5520495
• LogD (pH = 7.4): -1.0082964
• Log P: 2.0300214
• 摩尔折射率: 89.2551 cm^3
• 极化性: 33.995342 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.6
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4