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

• ChemBase编号: 818053
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)[nH]cc(c1)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1[nH]cc(c1)C)C
• InChI: InChI=1S/C18H23N3O/c1-13-8-17(19-10-13)18(22)21(3)12-16-9-14-6-4-5-7-15(14)11-20(16)2/h4-8,10,16,19H,9,11-12H2,1-3H3
• InChIKey: MULOSBWQKSIYGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.74481
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.43922094
• LogD (pH = 7.4): 2.1465442
• Log P: 2.6273181
• 摩尔折射率: 90.2188 cm^3
• 极化性: 34.07868 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.19
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3