2-[(2,4-difluorophenyl)methyl]-8-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 381511
• 分子式: C16H22F2N2
• 平均质量: 280.3560864
• 单一同位素质量: 280.17510515
• SMILES: N1(Cc2c(cc(cc2)F)F)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C16H22F2N2/c1-19-7-4-16(5-8-19)6-9-20(12-16)11-13-2-3-14(17)10-15(13)18/h2-3,10H,4-9,11-12H2,1H3
• InChIKey: ANBVXLCDTSKUTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-difluorophenyl)methyl]-8-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(2,4-difluorophenyl)methyl]-8-methyl-2,8-diazaspiro[4.5]decane
• 别名: 2-(2,4-difluorobenzyl)-8-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.3710673
• LogD (pH = 7.4): -0.80674624
• Log P: 2.5919213
• 摩尔折射率: 77.9691 cm^3
• 极化性: 29.647554 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.53
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2