N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 694093
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N2O3/c22-17-11-15(19(24-17)8-3-4-9-19)18(23)20-10-7-13-12-21-16-6-2-1-5-14(13)16/h1-2,5-6,12,15,21H,3-4,7-11H2,(H,20,23)
• InChIKey: HXFPYMOHYWENKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.588676
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3353035
• LogD (pH = 7.4): 2.3353035
• Log P: 2.3353035
• 摩尔折射率: 89.8698 cm^3
• 极化性: 36.298985 Å^3
• 极化表面积: 71.19 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: 2
• Log P: 1.42
• LOG S: -2.79
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4