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

• ChemBase编号: 450662
• 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)Cc1cc(O)ccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C20H28N2O4/c1-3-5-15(2)22-14-20(26-19(22)25)8-10-21(11-9-20)18(24)13-16-6-4-7-17(23)12-16/h4,6-7,12,15,23H,3,5,8-11,13-14H2,1-2H3
• InChIKey: KNMKHBKZGYMNHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3134978
• LogD (pH = 7.4): 2.3096106
• Log P: 2.3135476
• 摩尔折射率: 98.521 cm^3
• 极化性: 38.381104 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