5-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 460908
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cn(C)c(=O)[nH]c1=O)CC1CC1
• InChI: InChI=1S/C18H24N4O4/c1-20-10-13(14(23)19-17(20)26)15(24)22-8-6-18(11-22)5-2-7-21(16(18)25)9-12-3-4-12/h10,12H,2-9,11H2,1H3,(H,19,23,26)
• InChIKey: KOHJKUHAOOQUFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6716209
• LogD (pH = 7.4): -0.68271977
• Log P: -0.671476
• 摩尔折射率: 93.1108 cm^3
• 极化性: 35.66611 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: -1.13
• LOG S: -2.17
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3