2-(furan-2-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine

• ChemBase编号: 432062
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N2C(c3occc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C18H20N2O3/c1-22-17-13(11-12-5-2-6-14(12)19-17)18(21)20-9-3-7-15(20)16-8-4-10-23-16/h4,8,10-11,15H,2-3,5-7,9H2,1H3
• InChIKey: OCBAPZVJRIZPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine
• IUPAC传统名: 2-(furan-2-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine
• 别名: 3-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.62171
• LogD (pH = 7.4): 2.6222312
• Log P: 2.622238
• 摩尔折射率: 86.2217 cm^3
• 极化性: 32.54185 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.62
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3