1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 726944
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)C(N1CCCC1)c1cnccc1)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C22H23ClN4O/c23-16-5-6-19-17(12-16)18-14-27(11-7-20(18)25-19)22(28)21(26-9-1-2-10-26)15-4-3-8-24-13-15/h3-6,8,12-13,21,25H,1-2,7,9-11,14H2
• InChIKey: RXYREMDRYBCMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 8-chloro-2-[3-pyridinyl(1-pyrrolidinyl)acetyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.399381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5298676
• LogD (pH = 7.4): 2.1951833
• Log P: 2.5915847
• 摩尔折射率: 111.2317 cm^3
• 极化性: 43.9339 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.47
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3