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

• ChemBase编号: 684875
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc(n1C)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O/c1-25-16-20-12-8-7-11-19(20)15-21(25)17-26(2)24(28)23-14-13-22(27(23)3)18-9-5-4-6-10-18/h4-14,21H,15-17H2,1-3H3
• InChIKey: HDOXQQJYZXJGCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7266035
• LogD (pH = 7.4): 3.431
• Log P: 3.9047992
• 摩尔折射率: 115.088 cm^3
• 极化性: 45.086613 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4