5-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-4,6-dimethyl-2H-pyran-2-one

• ChemBase编号: 580712
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)N1CCC2(CC1)CCNCC2
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H24N2O3/c1-12-11-14(20)22-13(2)15(12)16(21)19-9-5-17(6-10-19)3-7-18-8-4-17/h11,18H,3-10H2,1-2H3
• InChIKey: LEGDZQHNCUQSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-4,6-dimethyl-2H-pyran-2-one
• IUPAC传统名: 5-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-4,6-dimethylpyran-2-one
• 别名: 5-(3,9-diazaspiro[5.5]undec-3-ylcarbonyl)-4,6-dimethyl-2H-pyran-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6665375
• LogD (pH = 7.4): -2.1933377
• Log P: 0.564408
• 摩尔折射率: 86.2073 cm^3
• 极化性: 32.877834 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 0.71
• LOG S: -2.03
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 1