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: 693919
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-11(2)21-6-3-4-17(15(21)24)5-7-20(10-17)13(22)8-12-9-18-16(25)19-14(12)23/h9,11H,3-8,10H2,1-2H3,(H2,18,19,23,25)
• InChIKey: JUYJMCLTBLKBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(7-isopropyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96974146
• LogD (pH = 7.4): -0.97199315
• Log P: -0.9697121
• 摩尔折射率: 89.9887 cm^3
• 极化性: 34.549824 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 0.32
• LOG S: -3.32
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3