6-{[cyclopropyl(propyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 523044
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(=O)[nH]c(cc1)CN(C1CC1)CCC)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CCCN(C1CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C23H29N3O2/c1-2-14-26(18-11-12-18)15-17-10-13-20(22(27)24-17)23(28)25-21-9-5-7-16-6-3-4-8-19(16)21/h3-4,6,8,10,13,18,21H,2,5,7,9,11-12,14-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: JQBOSFNAGIIWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[cyclopropyl(propyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[cyclopropyl(propyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• 别名: 6-{[cyclopropyl(propyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.185116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1081081
• LogD (pH = 7.4): 1.8653699
• Log P: 2.8042805
• 摩尔折射率: 113.2063 cm^3
• 极化性: 42.83037 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.85
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7