2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 541710
• 分子式: C16H22ClFN2
• 平均质量: 296.8106832
• 单一同位素质量: 296.14555461
• SMILES: c1(c(c(ccc1F)C)Cl)CN1CC2(CC1)CCNCC2
• Canonical SMILES: Fc1ccc(c(c1CN1CCC2(C1)CCNCC2)Cl)C
• InChI: InChI=1S/C16H22ClFN2/c1-12-2-3-14(18)13(15(12)17)10-20-9-6-16(11-20)4-7-19-8-5-16/h2-3,19H,4-11H2,1H3
• InChIKey: DDSVOMBKJPQESJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-(2-chloro-6-fluoro-3-methylbenzyl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6030452
• LogD (pH = 7.4): -0.35560754
• Log P: 3.1836374
• 摩尔折射率: 82.304 cm^3
• 极化性: 31.782703 Å^3
• 极化表面积: 15.27 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: 1
• Log P: 2.82
• LOG S: -2.77
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2