5,5-dimethyl-1-{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: 495389
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)CN1C(=O)NC(=O)C1(C)C)C2C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C21H26N4O3/c1-12(2)18-17-14(13-7-5-6-8-15(13)22-17)9-10-24(18)16(26)11-25-20(28)23-19(27)21(25,3)4/h5-8,12,18,22H,9-11H2,1-4H3,(H,23,27,28)
• InChIKey: ZEJZTRYFHBWKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1-{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: 1-(2-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-[2-(1-isopropyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.144604
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9805638
• LogD (pH = 7.4): 1.9798012
• Log P: 1.9805735
• 摩尔折射率: 105.1508 cm^3
• 极化性: 41.6323 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: 2.79
• LOG S: -4.37
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3