7-[(2-fluorophenyl)methyl]-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 577491
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC2(C1)CCCN(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2O/c1-18-7-2-3-8-19(18)15-25-14-12-23(17-25)11-6-13-26(22(23)27)16-20-9-4-5-10-21(20)24/h2-5,7-10H,6,11-17H2,1H3
• InChIKey: FJCDIKOFTFWGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluorobenzyl)-2-(2-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7885008
• LogD (pH = 7.4): 1.7093092
• Log P: 4.247148
• 摩尔折射率: 107.0838 cm^3
• 极化性: 41.0244 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.18
• LOG S: -3.8
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4