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

• ChemBase编号: 715599
• 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)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-13-18(14(2)22-19(13)15(3)24)20(25)21-9-11-23-10-8-16-6-4-5-7-17(16)12-23/h4-7,22H,8-12H2,1-3H3,(H,21,25)
• InChIKey: MYJRCTGUBMXFGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.516671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7296374
• LogD (pH = 7.4): 1.991983
• Log P: 2.1010838
• 摩尔折射率: 101.2044 cm^3
• 极化性: 37.65786 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.72
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5