8-(6-tert-butyl-2-oxo-2,3-dihydropyrimidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 647509
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1[nH]c(=O)nc(c1)C(C)(C)C
• InChI: InChI=1S/C17H24N4O4/c1-16(2,3)12-9-11(19-14(23)20-12)13(22)21-7-4-5-17(6-8-21)10-18-15(24)25-17/h9H,4-8,10H2,1-3H3,(H,18,24)(H,19,20,23)
• InChIKey: NSZRFQNPLNAOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-tert-butyl-2-oxo-2,3-dihydropyrimidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(6-tert-butyl-2-oxo-3H-pyrimidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(6-tert-butyl-2-oxo-2,3-dihydropyrimidin-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 8.558745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5958249
• LogD (pH = 7.4): 0.5704507
• Log P: 0.5961631
• 摩尔折射率: 91.193 cm^3
• 极化性: 34.75009 Å^3
• 极化表面积: 100.1 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: -0.72
• LOG S: -2.44
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 2