3-(4-fluorophenyl)-2-({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)propanoic acid

• ChemBase编号: 440395
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: c1(C(=O)NC(C(=O)O)Cc2ccc(F)cc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2O4/c1-26-18-14(10-12-3-2-4-15(12)22-18)17(23)21-16(19(24)25)9-11-5-7-13(20)8-6-11/h5-8,10,16H,2-4,9H2,1H3,(H,21,23)(H,24,25)
• InChIKey: VRPAPCRLJHYXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-2-({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)propanoic acid
• IUPAC传统名: 3-(4-fluorophenyl)-2-({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)propanoic acid
• 别名: 4-fluoro-N-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]phenylalanine

理论计算性质

JChem

• Acid pKa: 3.5838826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9893955
• LogD (pH = 7.4): -0.38502058
• Log P: 2.7012398
• 摩尔折射率: 92.5242 cm^3
• 极化性: 34.814896 Å^3
• 极化表面积: 88.52 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: 2
• Log P: 3.15
• LOG S: -4.5
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 6