8-(4-hydroxy-4-methylpentan-2-yl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 679955
• 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(C(CC(O)(C)C)C)CC2)CCOc1ccccc1
• Canonical SMILES: CC(N1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1)CC(O)(C)C
• InChI: InChI=1S/C21H32N2O4/c1-17(15-20(2,3)25)22-11-9-21(10-12-22)16-23(19(24)27-21)13-14-26-18-7-5-4-6-8-18/h4-8,17,25H,9-16H2,1-3H3
• InChIKey: DIVXAGBWZHKDOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.346431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3859851
• LogD (pH = 7.4): 0.03536261
• Log P: 1.943039
• 摩尔折射率: 104.4403 cm^3
• 极化性: 41.222748 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.21
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7