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

• ChemBase编号: 640092
• 分子式: C14H19N3O5
• 平均质量: 309.31776
• 单一同位素质量: 309.13247072
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C14H19N3O5/c18-10-2-1-7-22-14(10)3-5-17(6-4-14)12(20)9-8-11(19)16-13(21)15-9/h8,10,18H,1-7H2,(H2,15,16,19,21)
• InChIKey: FPNAFBPAGHUSAM-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}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813886
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9270465
• LogD (pH = 7.4): -1.9430779
• Log P: -1.9268377
• 摩尔折射率: 76.7588 cm^3
• 极化性: 29.199024 Å^3
• 极化表面积: 107.97 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: 3
• Log P: -1.42
• LOG S: -1.55
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 1