2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 668394
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C19H20FN3O/c20-16-6-2-1-5-14(16)13-8-9-23(11-13)19-15(18(21)24)10-12-4-3-7-17(12)22-19/h1-2,5-6,10,13H,3-4,7-9,11H2,(H2,21,24)
• InChIKey: OVFWSSUVAKAYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-(2-fluorophenyl)-1-pyrrolidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.060896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6278477
• LogD (pH = 7.4): 3.2205493
• Log P: 3.2375927
• 摩尔折射率: 92.503 cm^3
• 极化性: 33.867035 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.26
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3