5-hydroxy-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 835324
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)NCCc1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)NCCc1ccccc1
• InChI: InChI=1S/C18H26N2O3/c21-16-7-4-14-23-18(16)9-12-20(13-10-18)17(22)19-11-8-15-5-2-1-3-6-15/h1-3,5-6,16,21H,4,7-14H2,(H,19,22)
• InChIKey: XOQCIZIBESYNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 5-hydroxy-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
• 别名: 5-hydroxy-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.971059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.98074585
• LogD (pH = 7.4): 0.98074585
• Log P: 0.980746
• 摩尔折射率: 89.0689 cm^3
• 极化性: 34.62939 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3