2-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 462855
• 分子式: C16H22F2N2O
• 平均质量: 296.3554864
• 单一同位素质量: 296.17001977
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC2(CC1)CCNCC2
• Canonical SMILES: COc1ccc(c(c1CN1CCC2(C1)CCNCC2)F)F
• InChI: InChI=1S/C16H22F2N2O/c1-21-14-3-2-13(17)15(18)12(14)10-20-9-6-16(11-20)4-7-19-8-5-16/h2-3,19H,4-11H2,1H3
• InChIKey: JOZCMWQIQNCCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-(2,3-difluoro-6-methoxybenzyl)-2,8-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): -3.364459
• LogD (pH = 7.4): -1.1824175
• Log P: 2.051202
• 摩尔折射率: 79.1376 cm^3
• 极化性: 30.348227 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: 2.21
• LOG S: -2.24
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 3