7-[(2,3-difluorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane

• ChemBase编号: 411440
• 分子式: C16H22F2N2
• 平均质量: 280.3560864
• 单一同位素质量: 280.17510515
• SMILES: c1(c(c(F)ccc1)F)CN1CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C16H22F2N2/c1-19-9-7-16(11-19)6-3-8-20(12-16)10-13-4-2-5-14(17)15(13)18/h2,4-5H,3,6-12H2,1H3
• InChIKey: QRZOFMOFBTZPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-methyl-2,7-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): -1.4766982
• LogD (pH = 7.4): 0.5350554
• Log P: 2.7478287
• 摩尔折射率: 77.8151 cm^3
• 极化性: 29.645393 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: 3.26
• LOG S: -1.64
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2