N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 558780
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: n1c(=O)[nH]c(cc1C(=O)NC1CC2(OCC1)CCOCC2)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C18H27N3O4/c1-12(2)9-14-10-15(21-17(23)20-14)16(22)19-13-3-6-25-18(11-13)4-7-24-8-5-18/h10,12-13H,3-9,11H2,1-2H3,(H,19,22)(H,20,21,23)
• InChIKey: IMFBLEWWXHBJNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2882913
• LogD (pH = 7.4): 0.28605095
• Log P: 0.28832003
• 摩尔折射率: 94.4024 cm^3
• 极化性: 36.03514 Å^3
• 极化表面积: 89.02 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.97
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 4