4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 789405
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C1C3(OC(=O)C1)CCCC3)C2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H22N2O3/c23-18-11-15(20(25-18)8-3-4-9-20)19(24)22-10-7-14-13-5-1-2-6-16(13)21-17(14)12-22/h1-2,5-6,15,21H,3-4,7-12H2
• InChIKey: WTTNVPIPCDWLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 15.368173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2302082
• LogD (pH = 7.4): 2.2302082
• Log P: 2.2302082
• 摩尔折射率: 93.1986 cm^3
• 极化性: 37.40824 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: 1.91
• LOG S: -3.3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1