9-[3-(4-hydroxyphenyl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 694195
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C22H25NO4/c24-19-8-6-16(7-9-19)17-3-1-4-18(15-17)21(26)23-12-10-22(11-13-23)20(25)5-2-14-27-22/h1,3-4,6-9,15,20,24-25H,2,5,10-14H2
• InChIKey: VTADUYIVDDWXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(4-hydroxyphenyl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[3-(4-hydroxyphenyl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(4'-hydroxybiphenyl-3-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 9.861702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2752967
• LogD (pH = 7.4): 2.273827
• Log P: 2.2753155
• 摩尔折射率: 103.9155 cm^3
• 极化性: 41.132717 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.67
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2