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

• ChemBase编号: 703565
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(cc(c2c1cccc2)CNCC1N(Cc2c(C1)cccc2)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C23H28N4O/c1-26-15-18-7-3-2-6-17(18)12-20(26)14-25-13-19-16-27(11-10-23(24)28)22-9-5-4-8-21(19)22/h2-9,16,20,25H,10-15H2,1H3,(H2,24,28)
• InChIKey: DCROZSXVXITGNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.568985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3258891
• LogD (pH = 7.4): 0.2866538
• Log P: 2.6048594
• 摩尔折射率: 113.5069 cm^3
• 极化性: 45.212326 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: 3.1
• LOG S: -4.59
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 7