5-(2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 633086
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC2(CN(C(=O)CC2)C2CC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H26N4O4/c1-21-17(26)13(10-20-18(21)27)9-16(25)22-8-2-6-19(11-22)7-5-15(24)23(12-19)14-3-4-14/h10,14H,2-9,11-12H2,1H3,(H,20,27)
• InChIKey: PCEHDWLCIRQGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-[2-(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-2-oxoethyl]-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.55803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96531695
• LogD (pH = 7.4): -0.965611
• Log P: -0.96531266
• 摩尔折射率: 97.3244 cm^3
• 极化性: 37.494335 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: 0.52
• LOG S: -2.37
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3