4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 437211
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)C1CN(C(=O)C1)CCOC)C2
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-26-8-7-22-10-12(9-17(22)24)19(25)23-6-5-16-14(11-23)13-3-2-4-15(20)18(13)21-16/h2-4,12,21H,5-11H2,1H3
• InChIKey: QTXWSYLAOYEATI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.42732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7746206
• LogD (pH = 7.4): 0.77462065
• Log P: 0.7746207
• 摩尔折射率: 99.701 cm^3
• 极化性: 39.3299 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.55
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4