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

• ChemBase编号: 432524
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C[C@H]([C@@H](C1)C(=O)O)c1ncc[nH]1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-26-16-11(7-10-3-2-4-14(10)21-16)17(23)22-8-12(13(9-22)18(24)25)15-19-5-6-20-15/h5-7,12-13H,2-4,8-9H2,1H3,(H,19,20)(H,24,25)/t12-,13-/m1/s1
• InChIKey: ODEBLHRAKDYNSI-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(1H-imidazol-2-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(1H-imidazol-2-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-(1H-imidazol-2-yl)-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: 3.6021805
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6005314
• LogD (pH = 7.4): -1.5253747
• Log P: -0.5663608
• 摩尔折射率: 92.5296 cm^3
• 极化性: 34.928413 Å^3
• 极化表面积: 108.41 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: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.23
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 4