1-cyclopropyl-4-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one

• ChemBase编号: 513582
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C(=O)C1CN(C(=O)C1)C1CC1)C2
• Canonical SMILES: Cc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H23N3O2/c1-12-2-5-17-15(8-12)16-11-22(7-6-18(16)21-17)20(25)13-9-19(24)23(10-13)14-3-4-14/h2,5,8,13-14,21H,3-4,6-7,9-11H2,1H3
• InChIKey: BSXJEVBINHBLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-[(8-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: 15.775939
• 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: 37.775307 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