1-methyl-5-[3-oxo-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 407523
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CCC2(CN(C(=O)CC2)C(C)C)CC1
• Canonical SMILES: CC(N1CC2(CCN(CC2)C(=O)c2cn(C)c(=O)[nH]c2=O)CCC1=O)C
• InChI: InChI=1S/C18H26N4O4/c1-12(2)22-11-18(5-4-14(22)23)6-8-21(9-7-18)16(25)13-10-20(3)17(26)19-15(13)24/h10,12H,4-9,11H2,1-3H3,(H,19,24,26)
• InChIKey: BXDPUYNJMKFZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-oxo-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-isopropyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-[(2-isopropyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.976138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7461799
• LogD (pH = 7.4): -0.75727946
• Log P: -0.746036
• 摩尔折射率: 94.8854 cm^3
• 极化性: 36.378063 Å^3
• 极化表面积: 90.03 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: -1.01
• LOG S: -2.29
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 2