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

• ChemBase编号: 749325
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1nc2CCCc2cc1C(=O)N)OC
• InChI: InChI=1S/C21H25N3O3/c1-26-15-6-7-19(27-2)16(11-15)14-8-9-24(12-14)21-17(20(22)25)10-13-4-3-5-18(13)23-21/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H2,22,25)
• InChIKey: BPNVFAJGRUDZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-(2,5-dimethoxyphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1698024
• LogD (pH = 7.4): 2.7625048
• Log P: 2.7795484
• 摩尔折射率: 105.213 cm^3
• 极化性: 39.241165 Å^3
• 极化表面积: 77.68 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.42
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 5