8-{[2-(2-hydroxyethoxy)phenyl]methyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 770879
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(OCCO)cccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1ccccc1OCCO)C
• InChI: InChI=1S/C21H32N2O4/c1-3-6-17(2)23-16-21(27-20(23)25)9-11-22(12-10-21)15-18-7-4-5-8-19(18)26-14-13-24/h4-5,7-8,17,24H,3,6,9-16H2,1-2H3
• InChIKey: WDAXBDOYUUJJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(2-hydroxyethoxy)phenyl]methyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(2-hydroxyethoxy)phenyl]methyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(2-hydroxyethoxy)benzyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.069276325
• LogD (pH = 7.4): 1.6984742
• Log P: 2.4325788
• 摩尔折射率: 104.9151 cm^3
• 极化性: 41.218067 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.4
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8