2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-9-oxa-2-azaspiro[5.5]undecane

• ChemBase编号: 607065
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N1(CC2(CCC1)CCOCC2)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C19H29NO3/c1-21-14-17-12-16(4-5-18(17)22-2)13-20-9-3-6-19(15-20)7-10-23-11-8-19/h4-5,12H,3,6-11,13-15H2,1-2H3
• InChIKey: JCURJTPYOCNORO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77115625
• LogD (pH = 7.4): 0.84511864
• Log P: 2.4035716
• 摩尔折射率: 93.192 cm^3
• 极化性: 36.38802 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.51
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5