8-[(3-chloro-5-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 734417
• 分子式: C16H22ClFN2
• 平均质量: 296.8106832
• 单一同位素质量: 296.14555461
• SMILES: N1(Cc2cc(cc(c2)F)Cl)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C16H22ClFN2/c1-19-5-2-16(12-19)3-6-20(7-4-16)11-13-8-14(17)10-15(18)9-13/h8-10H,2-7,11-12H2,1H3
• InChIKey: LFGDCDMDRSDOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-5-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-[(3-chloro-5-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 8-(3-chloro-5-fluorobenzyl)-2-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): -2.8660772
• LogD (pH = 7.4): 0.010037904
• Log P: 3.0532641
• 摩尔折射率: 82.5575 cm^3
• 极化性: 31.855265 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: 2.75
• LOG S: -2.71
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2