N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 603767
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cc2CCCc2[nH]c1=O)C
• InChI: InChI=1S/C21H25N3O2/c1-23-12-16-7-4-3-6-14(16)10-17(23)13-24(2)21(26)18-11-15-8-5-9-19(15)22-20(18)25/h3-4,6-7,11,17H,5,8-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: XZUVXWGLJUVFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7474946
• LogD (pH = 7.4): 0.9965996
• Log P: 1.5915182
• 摩尔折射率: 104.1696 cm^3
• 极化性: 39.22094 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.86
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3