3-methyl-7-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 356001
• 分子式: C14H16N2O5
• 平均质量: 292.28724
• 单一同位素质量: 292.10592162
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C14H16N2O5/c1-9-5-10(17)6-11(20-9)12(18)16-4-3-14(8-16)7-15(2)13(19)21-14/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: AHPNPSAEEKBDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(6-methyl-4-oxopyran-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37343648
• LogD (pH = 7.4): -0.3734361
• Log P: -0.3734361
• 摩尔折射率: 75.0766 cm^3
• 极化性: 27.851961 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: -1.13
• LOG S: -1.68
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 1