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

• ChemBase编号: 510280
• 分子式: C21H33NO2
• 平均质量: 331.49222
• 单一同位素质量: 331.2511293
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC2(CC1)CCOCC2
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCC2(CC1)CCOCC2)(O)C
• InChI: InChI=1S/C21H33NO2/c1-20(2,23)8-7-18-3-5-19(6-4-18)17-22-13-9-21(10-14-22)11-15-24-16-12-21/h3-6,23H,7-17H2,1-2H3
• InChIKey: ZFWAZJJSDUNIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[4-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)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): 0.14628844
• LogD (pH = 7.4): 1.8423802
• Log P: 3.1925905
• 摩尔折射率: 100.5446 cm^3
• 极化性: 39.267548 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.92
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5