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

• ChemBase编号: 429956
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H28N4O3/c1-14-12-22(17(25)19-16(14)24)13-15(23)21-10-6-18(7-11-21)4-3-8-20(2)9-5-18/h12H,3-11,13H2,1-2H3,(H,19,24,25)
• InChIKey: HIVDRKBYISUJNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.76228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.463028
• LogD (pH = 7.4): -2.658969
• Log P: -0.65922546
• 摩尔折射率: 95.2149 cm^3
• 极化性: 36.63832 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.42
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 2