3,5-dimethyl-4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenol

• ChemBase编号: 763156
• 分子式: C18H27NO2
• 平均质量: 289.41248
• 单一同位素质量: 289.20417911
• SMILES: c1(c(cc(cc1C)O)C)CN1CCC2(CC1)CCOCC2
• Canonical SMILES: Cc1cc(O)cc(c1CN1CCC2(CC1)CCOCC2)C
• InChI: InChI=1S/C18H27NO2/c1-14-11-16(20)12-15(2)17(14)13-19-7-3-18(4-8-19)5-9-21-10-6-18/h11-12,20H,3-10,13H2,1-2H3
• InChIKey: CMASAGJNHCNHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenol
• IUPAC传统名: 3,5-dimethyl-4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenol
• 别名: 3,5-dimethyl-4-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.772747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27589315
• LogD (pH = 7.4): 1.9975667
• Log P: 3.0245812
• 摩尔折射率: 87.379 cm^3
• 极化性: 33.64064 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -1.88
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2