3-{2-oxo-2-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 791134
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)C(C)C
• Canonical SMILES: O=C1CNC(=O)N1CC(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H22N4O3/c1-11(2)18-17-13(12-5-3-4-6-14(12)21-17)7-8-22(18)16(25)10-23-15(24)9-20-19(23)26/h3-6,11,18,21H,7-10H2,1-2H3,(H,20,26)
• InChIKey: PXVCXFLVRLMLQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-[2-(1-isopropyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.287274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.97904336
• LogD (pH = 7.4): 0.9790378
• Log P: 0.9790434
• 摩尔折射率: 95.9436 cm^3
• 极化性: 37.952564 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.92
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3