8-chloro-2-[1-(methoxymethyl)cyclobutanecarbonyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 780419
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)C1(COC)CCC1)C2
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C18H21ClN2O2/c1-23-11-18(6-2-7-18)17(22)21-8-5-16-14(10-21)13-9-12(19)3-4-15(13)20-16/h3-4,9,20H,2,5-8,10-11H2,1H3
• InChIKey: MCDNDRWDVDFEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-[1-(methoxymethyl)cyclobutanecarbonyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 8-chloro-2-[1-(methoxymethyl)cyclobutanecarbonyl]-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 8-chloro-2-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.39939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7182662
• LogD (pH = 7.4): 2.7182662
• Log P: 2.7182662
• 摩尔折射率: 91.0878 cm^3
• 极化性: 36.244415 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.1
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3