8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 793138
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: c1(c(ccc(c1)CN1CCC2(OCCC2)CCC1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C19H29NO3/c1-21-15-17-13-16(5-6-18(17)22-2)14-20-10-3-7-19(9-11-20)8-4-12-23-19/h5-6,13H,3-4,7-12,14-15H2,1-2H3
• InChIKey: PLYUPSMIJUKHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[4-methoxy-3-(methoxymethyl)benzyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4880325
• LogD (pH = 7.4): 1.2503953
• Log P: 2.440863
• 摩尔折射率: 93.1817 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: 3.13
• LOG S: -3.19
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5