N-[6-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-yl)hexyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase编号: 220885
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCCCC(=O)N1Cc3c(CC1)cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCCCCCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H32N4O2/c32-26(30-16-13-20-8-3-4-9-21(20)18-30)12-2-1-7-15-28-27(33)31-17-14-23-22-10-5-6-11-24(22)29-25(23)19-31/h3-6,8-11,29H,1-2,7,12-19H2,(H,28,33)
• InChIKey: ALSZWXRSJUCWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-yl)hexyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC传统名: N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

登记号

• PubChem SID: 164276795
• PubChem CID: 42506969

理论计算性质

• Acid pKa: 15.084225
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.387884
• LogD (pH = 7.4): 3.3878849
• Log P: 3.3878849
• 摩尔折射率: 130.9977 cm^3
• 极化性: 51.16723 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds