7-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 379521
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C20H24N2O2/c1-21-17(16-6-3-2-4-7-16)8-9-18(21)19(23)22-12-5-10-20(14-22)11-13-24-15-20/h2-4,6-9H,5,10-15H2,1H3
• InChIKey: ZHAGKYHNPJNTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-(1-methyl-5-phenylpyrrole-2-carbonyl)-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5441883
• LogD (pH = 7.4): 2.5441883
• Log P: 2.5441883
• 摩尔折射率: 95.2825 cm^3
• 极化性: 37.552757 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.45
• LOG S: -4.92
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 2