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

• ChemBase编号: 761729
• 分子式: C18H17FN2O4
• 平均质量: 344.3369832
• 单一同位素质量: 344.11723525
• SMILES: c1(C(=O)NC(c2c(F)cccc2)C(=O)O)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(c1ccccc1F)C(=O)O
• InChI: InChI=1S/C18H17FN2O4/c1-25-17-12(9-10-5-4-8-14(10)20-17)16(22)21-15(18(23)24)11-6-2-3-7-13(11)19/h2-3,6-7,9,15H,4-5,8H2,1H3,(H,21,22)(H,23,24)
• InChIKey: KMNPAWMIEZBAHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.455403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5385532
• LogD (pH = 7.4): -0.71685344
• Log P: 2.3553371
• 摩尔折射率: 87.7692 cm^3
• 极化性: 32.98505 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.63
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5