9-[(2,3-difluoro-6-methoxyphenyl)methyl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 385588
• 分子式: C16H21F2NO2
• 平均质量: 297.3402464
• 单一同位素质量: 297.15403536
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC2(OCC1)CCCC2
• Canonical SMILES: COc1ccc(c(c1CN1CCOC2(C1)CCCC2)F)F
• InChI: InChI=1S/C16H21F2NO2/c1-20-14-5-4-13(17)15(18)12(14)10-19-8-9-21-16(11-19)6-2-3-7-16/h4-5H,2-3,6-11H2,1H3
• InChIKey: NDPINUILIWLLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,3-difluoro-6-methoxyphenyl)methyl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[(2,3-difluoro-6-methoxyphenyl)methyl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-(2,3-difluoro-6-methoxybenzyl)-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.623863
• LogD (pH = 7.4): 2.9657445
• Log P: 3.1023452
• 摩尔折射率: 76.874 cm^3
• 极化性: 29.548903 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.7
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3