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

• ChemBase编号: 434044
• 分子式: C20H31NO2
• 平均质量: 317.46564
• 单一同位素质量: 317.23547924
• SMILES: N1(CC2(OCC1)CCCC2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCOC2(C1)CCCC2)(O)C
• InChI: InChI=1S/C20H31NO2/c1-19(2,22)12-9-17-5-7-18(8-6-17)15-21-13-14-23-20(16-21)10-3-4-11-20/h5-8,22H,3-4,9-16H2,1-2H3
• InChIKey: OMCVMZZZFMMSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[4-(6-oxa-9-azaspiro[4.5]dec-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): 1.202707
• LogD (pH = 7.4): 2.9628255
• Log P: 3.6376445
• 摩尔折射率: 95.2069 cm^3
• 极化性: 37.42265 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: 3.05
• LOG S: -3.11
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5