8-(2-hydroxy-4-methylpentanoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 576337
• 分子式: C14H24N2O4
• 平均质量: 284.35136
• 单一同位素质量: 284.17360726
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(CC(C)C)O)CC2)C
• Canonical SMILES: CC(CC(C(=O)N1CCC2(CC1)OC(=O)N(C2)C)O)C
• InChI: InChI=1S/C14H24N2O4/c1-10(2)8-11(17)12(18)16-6-4-14(5-7-16)9-15(3)13(19)20-14/h10-11,17H,4-9H2,1-3H3
• InChIKey: LVZCJTAIZOHVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxy-4-methylpentanoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-hydroxy-4-methylpentanoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-hydroxy-4-methylpentanoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.164185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.047925517
• LogD (pH = 7.4): 0.04792478
• Log P: 0.04792553
• 摩尔折射率: 73.3955 cm^3
• 极化性: 28.85772 Å^3
• 极化表面积: 70.08 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: 0.93
• LOG S: -2.07
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3