4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 770758
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C18H27N3O4/c1-12(2)10-13-11-14(20-17(24)19-13)16(23)21-7-5-18(6-8-21)15(22)4-3-9-25-18/h11-12,15,22H,3-10H2,1-2H3,(H,19,20,24)
• InChIKey: HJSITVORNAKCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 4-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-6-isobutylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.627773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32624376
• LogD (pH = 7.4): 0.32400265
• Log P: 0.32627252
• 摩尔折射率: 94.3271 cm^3
• 极化性: 35.965126 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.23
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 3