2-methyl-4-(4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 398131
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: C(=O)(N1CCC2(CC1)CCOCC2)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C21H31NO3/c1-20(2,24)8-7-17-3-5-18(6-4-17)19(23)22-13-9-21(10-14-22)11-15-25-16-12-21/h3-6,24H,7-16H2,1-2H3
• InChIKey: XLOHIDIWSJUZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[4-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.549186
• LogD (pH = 7.4): 2.549186
• Log P: 2.549186
• 摩尔折射率: 100.8737 cm^3
• 极化性: 38.716106 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.9
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4