1-(4-fluorophenyl)-4-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butane-1,4-dione

• ChemBase编号: 382346
• 分子式: C25H27FN2O2
• 平均质量: 406.4924832
• 单一同位素质量: 406.20565633
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)C(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCc2c(C1CC(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H27FN2O2/c1-16(2)15-22-25-20(19-5-3-4-6-21(19)27-25)13-14-28(22)24(30)12-11-23(29)17-7-9-18(26)10-8-17/h3-10,16,22,27H,11-15H2,1-2H3
• InChIKey: KMOZWNMNMPWVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-(1-isobutyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-4-oxo-1-butanone

理论计算性质

JChem

• Log P: 4.5926776
• 摩尔折射率: 116.1647 cm^3
• 极化性: 45.55887 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.810768
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5926776
• LogD (pH = 7.4): 4.5926776

Provided by Chembridge

• Log P: 4.93
• LOG S: -6.27
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1