2-methoxy-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 763119
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C22H25N3O3/c1-28-22-18(12-15-8-4-9-19(15)24-22)21(27)23-13-16-6-2-3-7-17(16)14-25-11-5-10-20(25)26/h2-3,6-7,12H,4-5,8-11,13-14H2,1H3,(H,23,27)
• InChIKey: SCQMJNVCXOOHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-{2-[(2-oxo-1-pyrrolidinyl)methyl]benzyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.388998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2675004
• LogD (pH = 7.4): 2.2680376
• Log P: 2.2680447
• 摩尔折射率: 107.4321 cm^3
• 极化性: 40.551624 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6