N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 321956
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: N1(c2c(CNC(=O)C3c4c(CC3)cccc4)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H25N3O/c29-25(23-12-11-19-7-3-4-10-22(19)23)27-16-20-9-5-14-26-24(20)28-15-13-18-6-1-2-8-21(18)17-28/h1-10,14,23H,11-13,15-17H2,(H,27,29)
• InChIKey: ZHBQKAAWYNFGGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.397127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9318643
• LogD (pH = 7.4): 4.5723324
• Log P: 4.594073
• 摩尔折射率: 117.018 cm^3
• 极化性: 44.17344 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.05
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4