N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 625990
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: N1(C(C(=O)N(Cc2c3c(cncc3)ccc2)C)C)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C23H25N3O/c1-17(26-13-11-18-6-3-4-7-20(18)16-26)23(27)25(2)15-21-9-5-8-19-14-24-12-10-22(19)21/h3-10,12,14,17H,11,13,15-16H2,1-2H3
• InChIKey: YOALMHSVVZZWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-(5-isoquinolinylmethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.94215125
• LogD (pH = 7.4): 2.7210763
• Log P: 3.1379657
• 摩尔折射率: 109.0103 cm^3
• 极化性: 43.259254 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.37
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4