1-cyclopropyl-4-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one

• ChemBase编号: 621809
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c([nH]c3c1cccc3C)CCN(C(=O)C1CN(C(=O)C1)C1CC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)C)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H23N3O2/c1-12-3-2-4-15-16-11-22(8-7-17(16)21-19(12)15)20(25)13-9-18(24)23(10-13)14-5-6-14/h2-4,13-14,21H,5-11H2,1H3
• InChIKey: VOCQHMGWTFJILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-[(6-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.870119
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1965374
• LogD (pH = 7.4): 1.1965375
• Log P: 1.1965375
• 摩尔折射率: 96.1051 cm^3
• 极化性: 37.77657 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.02
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2