7-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-diazepane-2,4-dione

• ChemBase编号: 677679
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C1NC(=O)NC(=O)CC1)C2
• Canonical SMILES: O=C1CCC(NC(=O)N1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H18N4O3/c22-15-6-5-13(19-17(24)20-15)16(23)21-8-7-11-10-3-1-2-4-12(10)18-14(11)9-21/h1-4,13,18H,5-9H2,(H2,19,20,22,24)
• InChIKey: GLUACXSAFSXKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-diazepane-2,4-dione
• 别名: 7-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.589466
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.18892698
• LogD (pH = 7.4): 0.18889958
• Log P: 0.18892732
• 摩尔折射率: 86.8322 cm^3
• 极化性: 34.275845 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.26
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 1