2-[(2,6-difluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 659715
• 分子式: C16H22F2N2O
• 平均质量: 296.3554864
• 单一同位素质量: 296.17001977
• SMILES: c1(c(cc(cc1F)OC)F)CN1CC2(CC1)CNCCC2
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CCC2(C1)CCCNC2
• InChI: InChI=1S/C16H22F2N2O/c1-21-12-7-14(17)13(15(18)8-12)9-20-6-4-16(11-20)3-2-5-19-10-16/h7-8,19H,2-6,9-11H2,1H3
• InChIKey: KQAXHGTXKVVBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-difluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(2,6-difluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(2,6-difluoro-4-methoxybenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6639785
• LogD (pH = 7.4): -0.56593716
• Log P: 2.2071095
• 摩尔折射率: 78.9836 cm^3
• 极化性: 30.35017 Å^3
• 极化表面积: 24.5 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: 1
• Log P: 2.44
• LOG S: -2.44
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 3