5-acetyl-2,4-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 439278
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H25N3O2/c1-12-18(13(2)22-19(12)14(3)24)20(25)21-10-17-9-15-7-5-6-8-16(15)11-23(17)4/h5-8,17,22H,9-11H2,1-4H3,(H,21,25)
• InChIKey: OTVXMKMCKJOVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.51614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.84145576
• LogD (pH = 7.4): 2.0633526
• Log P: 2.1608508
• 摩尔折射率: 100.8746 cm^3
• 极化性: 37.733994 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 2.12
• LOG S: -3.48
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4