3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 455642
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1cc2CCCc2[nH]c1=O)OC
• InChI: InChI=1S/C21H24N2O4/c1-26-15-6-7-19(27-2)16(11-15)14-8-9-23(12-14)21(25)17-10-13-4-3-5-18(13)22-20(17)24/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,22,24)
• InChIKey: YVVXUWZNFVCCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.337975
• LogD (pH = 7.4): 1.3378716
• Log P: 1.3379767
• 摩尔折射率: 103.5921 cm^3
• 极化性: 39.061077 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.17
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4