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

• ChemBase编号: 821150
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C18H27N3O4/c1-17(2,3)13-11-12(19-16(24)20-13)15(23)21-8-6-18(7-9-21)14(22)5-4-10-25-18/h11,14,22H,4-10H2,1-3H3,(H,19,20,24)
• InChIKey: JDRPAUYYHNDORS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.558755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33732092
• LogD (pH = 7.4): 0.31194723
• Log P: 0.33765844
• 摩尔折射率: 94.0472 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.25
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2