7-[(2-fluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 416017
• 分子式: C19H26F4N2
• 平均质量: 358.4167528
• 单一同位素质量: 358.20321172
• SMILES: N1(Cc2c(F)cccc2)CC2(CN(CC2)CCCC(F)(F)F)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC2(C1)CCN(C2)CCCC(F)(F)F
• InChI: InChI=1S/C19H26F4N2/c20-17-6-2-1-5-16(17)13-25-11-3-7-18(15-25)9-12-24(14-18)10-4-8-19(21,22)23/h1-2,5-6H,3-4,7-15H2
• InChIKey: YKHDXPZUHKWDLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluorobenzyl)-2-(4,4,4-trifluorobutyl)-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): -0.6714202
• LogD (pH = 7.4): 1.9780692
• Log P: 4.1191874
• 摩尔折射率: 92.2556 cm^3
• 极化性: 34.706543 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.48
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5