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

• ChemBase编号: 675447
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: c1(C(=O)NC(C(=O)O)Cc2occc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(C(=O)O)Cc1ccco1
• InChI: InChI=1S/C17H18N2O5/c1-23-16-12(8-10-4-2-6-13(10)19-16)15(20)18-14(17(21)22)9-11-5-3-7-24-11/h3,5,7-8,14H,2,4,6,9H2,1H3,(H,18,20)(H,21,22)
• InChIKey: QJZVMYXHIGHFKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.737841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14681366
• LogD (pH = 7.4): -1.6347651
• Log P: 1.4335642
• 摩尔折射率: 84.8091 cm^3
• 极化性: 32.031883 Å^3
• 极化表面积: 101.66 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: 6
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.54
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6