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

• ChemBase编号: 405687
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)C1CN(C(=O)C1)CC)C2
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C18H20ClN3O2/c1-2-21-9-11(7-17(21)23)18(24)22-6-5-16-14(10-22)13-8-12(19)3-4-15(13)20-16/h3-4,8,11,20H,2,5-7,9-10H2,1H3
• InChIKey: AKJBHJSDZWYDGX-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-ethylpyrrolidin-2-one
• IUPAC传统名: 4-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-ethylpyrrolidin-2-one
• 别名: 4-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-1-ethyl-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): 1.1784041
• LogD (pH = 7.4): 1.1784042
• Log P: 1.1784042
• 摩尔折射率: 93.4061 cm^3
• 极化性: 36.76573 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: 2.08
• LOG S: -3.5
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2