1-(3,5-dimethyl-4-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 757953
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCC2(C1)CCOC2)C)C(=O)C
• InChI: InChI=1S/C17H24N2O3/c1-11-14(12(2)18-15(11)13(3)20)16(21)19-7-4-5-17(9-19)6-8-22-10-17/h18H,4-10H2,1-3H3
• InChIKey: KZBXATZBSIOERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-4-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,5-dimethyl-4-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1H-pyrrol-2-yl)ethanone
• 别名: 1-[3,5-dimethyl-4-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)-1H-pyrrol-2-yl]ethanone

理论计算性质

JChem

• Acid pKa: 12.470226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0239158
• LogD (pH = 7.4): 1.0239128
• Log P: 1.023916
• 摩尔折射率: 85.9658 cm^3
• 极化性: 32.129456 Å^3
• 极化表面积: 62.4 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: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.91
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2