5-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 707941
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H21N5O4/c1-19-6-7-20(9-15(19)3-2-11(21)16-5-4-15)13(23)10-8-17-14(24)18-12(10)22/h8H,2-7,9H2,1H3,(H,16,21)(H2,17,18,22,24)
• InChIKey: DRGMOJUBIRQWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)carbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.019181
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.962785
• LogD (pH = 7.4): -3.2089286
• Log P: -2.8402848
• 摩尔折射率: 84.4234 cm^3
• 极化性: 32.42724 Å^3
• 极化表面积: 110.85 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: -2.41
• LOG S: -0.9
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 1