2-[2-methyl-3-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 348985
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(c(c(c2c1cccc2)CNCCN1Cc2c(CC1)cccc2)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-17-21(20-8-4-5-9-22(20)27(17)16-23(24)28)14-25-11-13-26-12-10-18-6-2-3-7-19(18)15-26/h2-9,25H,10-16H2,1H3,(H2,24,28)
• InChIKey: XDZKHHMDFJHBMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]amino}methyl)-2-methylindol-1-yl]acetamide
• 别名: 2-[3-({[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.33054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4119889
• LogD (pH = 7.4): 0.33668384
• Log P: 2.5076408
• 摩尔折射率: 114.287 cm^3
• 极化性: 45.129715 Å^3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.77
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 7