1-{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: 639705
• 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)Cn2c(=O)[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-12(2)21-7-3-5-17(15(21)24)6-9-20(11-17)14(23)10-19-8-4-13(22)18-16(19)25/h4,8,12H,3,5-7,9-11H2,1-2H3,(H,18,22,25)
• InChIKey: BKUNTNGIFTUVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{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: 1-(2-{7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[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: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7879549
• LogD (pH = 7.4): -0.78985757
• Log P: -0.7879301
• 摩尔折射率: 90.3465 cm^3
• 极化性: 34.549824 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: -0.43
• LOG S: -2.68
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3