1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 188368
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O/c26-22(15-24-11-9-16-5-1-2-6-17(16)13-24)25-12-10-21-19(14-25)18-7-3-4-8-20(18)23-21/h1-8,23H,9-15H2
• InChIKey: ACPVSAMQFPYNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

登记号

• PubChem SID: 164244278
• PubChem CID: 904208

理论计算性质

• Acid pKa: 15.514243
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7632592
• LogD (pH = 7.4): 2.3420358
• Log P: 2.6273472
• 摩尔折射率: 104.6071 cm^3
• 极化性: 41.105072 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds