1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 720473
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CCC2(CC1)OCCCC2O
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H25NO4/c20-15-6-3-14(4-7-15)5-8-17(22)19-11-9-18(10-12-19)16(21)2-1-13-23-18/h3-4,6-7,16,20-21H,1-2,5,8-13H2
• InChIKey: ZGEZYQVCBSNLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-hydroxyphenyl)propan-1-one
• 别名: 9-[3-(4-hydroxyphenyl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 9.50525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0527815
• LogD (pH = 7.4): 1.0494491
• Log P: 1.0528243
• 摩尔折射率: 87.4317 cm^3
• 极化性: 34.105812 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.14
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3