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

• ChemBase编号: 852241
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H26N4O4/c1-3-7-20-8-4-5-18(16(20)25)6-9-21(12-18)14(23)11-22-10-13(2)15(24)19-17(22)26/h10H,3-9,11-12H2,1-2H3,(H,19,24,26)
• InChIKey: HTEJODOAJRIPKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28644642
• LogD (pH = 7.4): -0.28750587
• Log P: -0.28643224
• 摩尔折射率: 94.8088 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.44
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4