N,2-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 428872
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1c(C)[nH]c2c1C(=O)CCC2)C
• InChI: InChI=1S/C22H27N3O2/c1-14-20(21-18(23-14)9-6-10-19(21)26)22(27)25(3)13-17-11-15-7-4-5-8-16(15)12-24(17)2/h4-5,7-8,17,23H,6,9-13H2,1-3H3
• InChIKey: FBRRTLKJZYCXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N,2-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.909153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9680985
• LogD (pH = 7.4): 2.3234217
• Log P: 2.4654293
• 摩尔折射率: 108.75 cm^3
• 极化性: 40.765182 Å^3
• 极化表面积: 56.41 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.86
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3