2,2-dimethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 321367
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(c2c(CNC(=O)C(C)(C)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(C)(C)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O/c1-20(2,3)19(24)22-13-16-9-6-11-21-18(16)23-12-10-15-7-4-5-8-17(15)14-23/h4-9,11H,10,12-14H2,1-3H3,(H,22,24)
• InChIKey: QXVAERSZLZTQRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.304379
• LogD (pH = 7.4): 3.9448473
• Log P: 3.9665878
• 摩尔折射率: 98.185 cm^3
• 极化性: 37.139523 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: 2.57
• LOG S: -3.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4