2,2-diethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 679545
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C1(C(C1)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1)(CC)CC
• Canonical SMILES: CCC1(CC)CC1C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O/c1-3-23(4-2)14-20(23)22(27)25-15-18-10-7-12-24-21(18)26-13-11-17-8-5-6-9-19(17)16-26/h5-10,12,20H,3-4,11,13-16H2,1-2H3,(H,25,27)
• InChIKey: KGSLDIKKZBBAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2,2-diethylcyclopropane-1-carboxamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2,2-diethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.602276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7608416
• LogD (pH = 7.4): 4.4013104
• Log P: 4.4230514
• 摩尔折射率: 110.1075 cm^3
• 极化性: 41.938843 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.1
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6