7-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 757462
• 分子式: C15H20N2O5
• 平均质量: 308.3297
• 单一同位素质量: 308.13722175
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(=O)c(co1)OC)CCC2)C
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C15H20N2O5/c1-16-9-15(22-14(16)19)4-3-5-17(10-15)7-11-6-12(18)13(20-2)8-21-11/h6,8H,3-5,7,9-10H2,1-2H3
• InChIKey: CWAIGMGTQBOPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(5-methoxy-4-oxopyran-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.64574486
• LogD (pH = 7.4): 0.35107335
• Log P: 0.40373018
• 摩尔折射率: 80.7894 cm^3
• 极化性: 30.65301 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: 0.46
• LOG S: -0.83
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 3