1,3-dimethyl-5-(2-oxo-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 541803
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1Cc2c(c3c([nH]2)cccc3)CC1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H20N4O3/c1-20-15(17(24)21(2)18(20)25)9-16(23)22-8-7-12-11-5-3-4-6-13(11)19-14(12)10-22/h3-6,15,19H,7-10H2,1-2H3
• InChIKey: JZTFNTUQLPLZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-(2-oxo-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-(2-oxo-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-[2-oxo-2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)ethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.147674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34761822
• LogD (pH = 7.4): 0.34761816
• Log P: 0.34761825
• 摩尔折射率: 91.8706 cm^3
• 极化性: 36.114002 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.99
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2