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

• ChemBase编号: 319874
• 分子式: C17H25FN2
• 平均质量: 276.3922032
• 单一同位素质量: 276.20017703
• SMILES: N1(Cc2c(cc(cc2)F)C)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)Cc1ccc(cc1C)F
• InChI: InChI=1S/C17H25FN2/c1-14-11-16(18)4-3-15(14)12-20-9-6-17(7-10-20)5-8-19(2)13-17/h3-4,11H,5-10,12-13H2,1-2H3
• InChIKey: AKRVGJYSEXYDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 8-(4-fluoro-2-methylbenzyl)-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): -3.0734422
• LogD (pH = 7.4): -0.19462049
• Log P: 2.9626408
• 摩尔折射率: 82.7939 cm^3
• 极化性: 31.75327 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: 3.06
• LOG S: -2.82
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2