2-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-9-oxa-2-azaspiro[5.5]undecane

• ChemBase编号: 713823
• 分子式: C22H33NO3
• 平均质量: 359.50232
• 单一同位素质量: 359.24604392
• SMILES: N1(CC2(CCC1)CCOCC2)Cc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C22H33NO3/c1-18(2)7-12-26-20-6-5-19(15-21(20)24-3)16-23-11-4-8-22(17-23)9-13-25-14-10-22/h5-7,15H,4,8-14,16-17H2,1-3H3
• InChIKey: RMDCXHCELGNSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-9-oxa-2-azaspiro[5.5]undecane
• IUPAC传统名: 2-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-9-oxa-2-azaspiro[5.5]undecane
• 别名: 2-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}-9-oxa-2-azaspiro[5.5]undecane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.48
• 极化表面积: 30.93 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.643098
• LogD (pH = 7.4): 2.3179057
• Log P: 3.7313697
• 摩尔折射率: 107.2063 cm^3
• 极化性: 41.66966 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6