5-methyl-1-(2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 788504
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H25N5O4/c1-12-9-22(16(26)19-15(12)25)10-14(24)21-8-7-20(2)17(11-21)4-3-13(23)18-6-5-17/h9H,3-8,10-11H2,1-2H3,(H,18,23)(H,19,25,26)
• InChIKey: IPHBUDYSNOVZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.005506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.420453
• LogD (pH = 7.4): -2.6604168
• Log P: -1.9781908
• 摩尔折射率: 93.6875 cm^3
• 极化性: 36.07902 Å^3
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.59
• LOG S: -1.8
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 2