2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 432618
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C27H37N3O3/c1-19-15-25(31)26(24(30(19)13-14-33-3)17-20-7-4-5-8-20)27(32)28-18-21-10-11-23-22(16-21)9-6-12-29(23)2/h10-11,15-16,20H,4-9,12-14,17-18H2,1-3H3,(H,28,32)
• InChIKey: FJDIMMSOSOCCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-oxopyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.397889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9190528
• LogD (pH = 7.4): 4.0131006
• Log P: 4.014442
• 摩尔折射率: 136.4112 cm^3
• 极化性: 50.49907 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -6.69
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 7