1,3-dimethyl-6-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 420876
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCC3(C2)CCCNC3=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H20N4O4/c1-17-10(8-11(20)18(2)14(17)23)12(21)19-7-5-15(9-19)4-3-6-16-13(15)22/h8H,3-7,9H2,1-2H3,(H,16,22)
• InChIKey: NCXFNACUZRXXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-[(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 14.029692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4116703
• LogD (pH = 7.4): -1.41167
• Log P: -1.4116699
• 摩尔折射率: 82.3998 cm^3
• 极化性: 30.898651 Å^3
• 极化表面积: 90.03 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: -1.49
• LOG S: -1.57
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 1