1-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-indole-6-carboxamide

• ChemBase编号: 675721
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c12n(ccc2ccc(C(=O)NC(CN2Cc3c(CC2)cccc3)C)c1)C
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)n(C)cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O/c1-16(14-25-12-10-17-5-3-4-6-20(17)15-25)23-22(26)19-8-7-18-9-11-24(2)21(18)13-19/h3-9,11,13,16H,10,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: PGDFGCJFRSYAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-indole-6-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-methylindole-6-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-1-methylethyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.061457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2266846
• LogD (pH = 7.4): 2.9716368
• Log P: 3.5695815
• 摩尔折射率: 106.3764 cm^3
• 极化性: 41.54411 Å^3
• 极化表面积: 37.27 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: 1
• Log P: 3.2
• LOG S: -4.47
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4