2-methyl-4-(3-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 570298
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C(=O)(N1CCC2(OCC2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C19H27NO3/c1-18(2,22)7-6-15-4-3-5-16(14-15)17(21)20-11-8-19(9-12-20)10-13-23-19/h3-5,14,22H,6-13H2,1-2H3
• InChIKey: GRQPPZPPSSNWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[3-(1-oxa-7-azaspiro[3.5]non-7-ylcarbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7076595
• LogD (pH = 7.4): 1.7076596
• Log P: 1.7076596
• 摩尔折射率: 91.4202 cm^3
• 极化性: 35.03452 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: 0.85
• LOG S: -2.24
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4