2-methyl-4-(3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 638365
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C(=O)(N1CCC2(OCCC2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C20H29NO3/c1-19(2,23)9-7-16-5-3-6-17(15-16)18(22)21-12-10-20(11-13-21)8-4-14-24-20/h3,5-6,15,23H,4,7-14H2,1-2H3
• InChIKey: DWTJAECNSCZLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[3-(1-oxa-8-azaspiro[4.5]dec-8-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): 2.225022
• LogD (pH = 7.4): 2.2250223
• Log P: 2.2250223
• 摩尔折射率: 96.0648 cm^3
• 极化性: 36.875053 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: 1.41
• LOG S: -2.82
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4