8-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 544425
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(=O)c(co1)OC)CCC2)C
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C16H22N2O5/c1-17-11-16(23-15(17)20)4-3-6-18(7-5-16)9-12-8-13(19)14(21-2)10-22-12/h8,10H,3-7,9,11H2,1-2H3
• InChIKey: FOEHGYBKJBBONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(5-methoxy-4-oxopyran-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1994994
• LogD (pH = 7.4): 0.26636568
• Log P: 0.46368992
• 摩尔折射率: 85.6548 cm^3
• 极化性: 32.482353 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.12
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 3