8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 789260
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H28N2O3/c1-19(2,25)7-6-15-4-3-5-16(12-15)18(24)22-10-8-20(9-11-22)13-17(23)21-14-20/h3-5,12,25H,6-11,13-14H2,1-2H3,(H,21,23)
• InChIKey: KPAVXQVMUUHYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.180597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1505684
• LogD (pH = 7.4): 1.1505686
• Log P: 1.1505686
• 摩尔折射率: 97.8231 cm^3
• 极化性: 37.398098 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.77
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4