3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-N-methylformamido)-3-phenylpropanoic acid

• ChemBase编号: 659939
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(=O)N(C(CC(=O)O)c2ccccc2)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(C(c1ccccc1)CC(=O)O)C
• InChI: InChI=1S/C20H22N2O4/c1-22(17(12-18(23)24)13-7-4-3-5-8-13)20(25)15-11-14-9-6-10-16(14)21-19(15)26-2/h3-5,7-8,11,17H,6,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: YVVCPYIEXWOFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-N-methylformamido)-3-phenylpropanoic acid
• IUPAC传统名: 3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-N-methylformamido)-3-phenylpropanoic acid
• 别名: 3-[[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl](methyl)amino]-3-phenylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.8914812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2122387
• LogD (pH = 7.4): -0.3695369
• Log P: 2.657307
• 摩尔折射率: 97.0738 cm^3
• 极化性: 36.918854 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6