6-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 472852
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=c1cc(C(=O)N2CCC3(CC2)OCCCC3O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H23N3O5/c1-17-11(10-13(21)18(2)15(17)23)14(22)19-7-5-16(6-8-19)12(20)4-3-9-24-16/h10,12,20H,3-9H2,1-2H3
• InChIKey: CCOHMYJAOSIEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4794859
• LogD (pH = 7.4): -1.4794856
• Log P: -1.4794855
• 摩尔折射率: 86.5522 cm^3
• 极化性: 32.843136 Å^3
• 极化表面积: 90.39 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: 1
• Log P: -0.32
• LOG S: -2.7
• 极化表面积: 93.77 Å^2
• 可自由旋转的化学键: 1