8-[2-(4-hydroxyphenyl)acetyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 789067
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1ccc(cc1)O)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C20H28N2O4/c1-15(2)7-10-22-14-20(26-19(22)25)8-11-21(12-9-20)18(24)13-16-3-5-17(23)6-4-16/h3-6,15,23H,7-14H2,1-2H3
• InChIKey: GJUHMSSFKHFRRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1839483
• LogD (pH = 7.4): 2.1805549
• Log P: 2.1839917
• 摩尔折射率: 98.6508 cm^3
• 极化性: 38.381077 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.72
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5