3-methyl-5-{2-oxo-2-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 606871
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H26N4O4/c1-12(2)22-7-4-5-18(16(22)25)6-8-21(11-18)14(23)9-13-10-19-17(26)20(3)15(13)24/h10,12H,4-9,11H2,1-3H3,(H,19,26)
• InChIKey: QZKYDACVOZGNQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-oxo-2-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-[2-(7-isopropyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74604034
• LogD (pH = 7.4): -0.7463343
• 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.5
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3