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

• ChemBase编号: 662670
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C14H18N4O4/c1-17-5-2-3-14(12(17)21)4-6-18(8-14)11(20)9-7-10(19)16-13(22)15-9/h7H,2-6,8H2,1H3,(H2,15,16,19,22)
• InChIKey: PALBJYPENZGTND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6355551
• LogD (pH = 7.4): -1.6515895
• Log P: -1.6353459
• 摩尔折射率: 77.5031 cm^3
• 极化性: 29.076242 Å^3
• 极化表面积: 98.82 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: 2
• Log P: -1.53
• LOG S: -1.44
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 1