4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 474750
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)C1C3(OC(=O)C1)CCCC3)C2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C20H21ClN2O3/c21-12-3-4-16-13(9-12)14-11-23(8-5-17(14)22-16)19(25)15-10-18(24)26-20(15)6-1-2-7-20/h3-4,9,15,22H,1-2,5-8,10-11H2
• InChIKey: GOFHPACJEMVBOM-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-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 15.398745
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6055512
• LogD (pH = 7.4): 2.6055512
• Log P: 2.6055512
• 摩尔折射率: 98.1138 cm^3
• 极化性: 39.281334 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.22
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1