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

• ChemBase编号: 449572
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(C(=O)NCc2c(N3Cc4c(CC3)cccc4)nccc2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-26-15-21(9-10-21)20(25)23-13-17-7-4-11-22-19(17)24-12-8-16-5-2-3-6-18(16)14-24/h2-7,11H,8-10,12-15H2,1H3,(H,23,25)
• InChIKey: FYCWGCNHOKYOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-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}-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.340218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2030084
• LogD (pH = 7.4): 2.8434768
• Log P: 2.8652172
• 摩尔折射率: 102.9087 cm^3
• 极化性: 38.935524 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.92
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6