2,2,3-trimethyl-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}but-3-en-1-one

• ChemBase编号: 819171
• 分子式: C16H27NO2
• 平均质量: 265.39108
• 单一同位素质量: 265.20417911
• SMILES: C(=O)(C(C(=C)C)(C)C)N1CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(C(C(=C)C)(C)C)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C16H27NO2/c1-13(2)15(3,4)14(18)17-9-5-16(6-10-17)7-11-19-12-8-16/h1,5-12H2,2-4H3
• InChIKey: QNLYWMVBNKVJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3-trimethyl-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}but-3-en-1-one
• IUPAC传统名: 2,2,3-trimethyl-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}but-3-en-1-one
• 别名: 9-(2,2,3-trimethylbut-3-enoyl)-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2154572
• LogD (pH = 7.4): 2.2154582
• Log P: 2.2154582
• 摩尔折射率: 77.6038 cm^3
• 极化性: 30.398798 Å^3
• 极化表面积: 29.54 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: 2.39
• LOG S: -3.18
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2