3-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 841888
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)N1CCC2(CCN(C(=O)CC2)C)CC1
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C19H26N2O4/c1-13-12-16(23)25-14(2)17(13)18(24)21-10-7-19(8-11-21)5-4-15(22)20(3)9-6-19/h12H,4-11H2,1-3H3
• InChIKey: MBUFARFAHNYERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(2,4-dimethyl-6-oxopyran-3-carbonyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)carbonyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44012243
• LogD (pH = 7.4): 0.4401244
• Log P: 0.44012442
• 摩尔折射率: 95.7285 cm^3
• 极化性: 36.267017 Å^3
• 极化表面积: 66.92 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: 0.51
• LOG S: -2.16
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 1