2-methyl-4-(4-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 565853
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC2(OCC1)CCCC2
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C20H29NO3/c1-19(2,23)12-9-16-5-7-17(8-6-16)18(22)21-13-14-24-20(15-21)10-3-4-11-20/h5-8,23H,3-4,9-15H2,1-2H3
• InChIKey: OLZOUHLJMMCQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[4-(6-oxa-9-azaspiro[4.5]dec-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): 2.99424
• LogD (pH = 7.4): 2.99424
• Log P: 2.9942403
• 摩尔折射率: 95.536 cm^3
• 极化性: 36.874977 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: 1.76
• LOG S: -3.12
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4