2-methyl-4-(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 561580
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(CCC(O)(C)C)ccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H26N2O2/c1-23(2,27)12-10-16-6-5-7-17(14-16)22(26)25-13-11-19-18-8-3-4-9-20(18)24-21(19)15-25/h3-9,14,24,27H,10-13,15H2,1-2H3
• InChIKey: WPQYPZOSWSCFMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.075714
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7173946
• LogD (pH = 7.4): 3.7173948
• Log P: 3.7173948
• 摩尔折射率: 109.0449 cm^3
• 极化性: 42.528717 Å^3
• 极化表面积: 56.33 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: 2
• Log P: 2.6
• LOG S: -4.06
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4