2-(2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid

• ChemBase编号: 594013
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C(CC(=O)O)c2c(CC1)cccc2
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1CC(=O)O)cccc2
• InChI: InChI=1S/C21H22N2O4/c1-27-20-16(11-14-6-4-8-17(14)22-20)21(26)23-10-9-13-5-2-3-7-15(13)18(23)12-19(24)25/h2-3,5,7,11,18H,4,6,8-10,12H2,1H3,(H,24,25)
• InChIKey: FDGCOLAFSSPRCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
• IUPAC传统名: (2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
• 别名: {2-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.853448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2127379
• LogD (pH = 7.4): -0.34899345
• Log P: 2.691961
• 摩尔折射率: 100.3834 cm^3
• 极化性: 38.03144 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: 2.78
• LOG S: -4.25
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4