2-methyl-3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 452855
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C18H23NO4/c1-12-15(16-13(20)4-2-5-14(16)23-12)17(21)19-8-3-6-18(10-19)7-9-22-11-18/h2-11H2,1H3
• InChIKey: MCDMLMOEYMUGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 2-methyl-3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 2-methyl-3-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.103303
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1651797
• LogD (pH = 7.4): 1.1651798
• Log P: 1.1651798
• 摩尔折射率: 86.6991 cm^3
• 极化性: 32.504395 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -3.74
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 1