4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-cyclopropylpyrrolidin-2-one

• ChemBase编号: 428920
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)C1CN(C(=O)C1)C1CC1)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H20ClN3O2/c20-12-1-4-16-14(8-12)15-10-22(6-5-17(15)21-16)19(25)11-7-18(24)23(9-11)13-2-3-13/h1,4,8,11,13,21H,2-3,5-7,9-10H2
• InChIKey: MRMSNDLWEGDYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-cyclopropylpyrrolidin-2-one
• IUPAC传统名: 4-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-cyclopropylpyrrolidin-2-one
• 别名: 4-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-1-cyclopropyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.399392
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2871606
• LogD (pH = 7.4): 1.2871608
• Log P: 1.2871608
• 摩尔折射率: 95.8687 cm^3
• 极化性: 37.88011 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: 1.92
• LOG S: -3.45
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2