methyl 4-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}benzoate

• ChemBase编号: 617536
• 分子式: C26H25N3O2
• 平均质量: 411.4956
• 单一同位素质量: 411.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C26H25N3O2/c1-17-6-5-9-23(27-17)25-24-21(20-7-3-4-8-22(20)28-24)14-15-29(25)16-18-10-12-19(13-11-18)26(30)31-2/h3-13,25,28H,14-16H2,1-2H3
• InChIKey: WDIWDCBKFBREMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}benzoate
• 别名: methyl 4-{[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 16.237566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4047694
• LogD (pH = 7.4): 4.629081
• Log P: 4.6328435
• 摩尔折射率: 121.7825 cm^3
• 极化性: 48.126305 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -6.07
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4