7-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 543283
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)Cc1ccccc1C
• InChI: InChI=1S/C23H27FN2O/c1-18-5-2-3-6-20(18)16-25-14-12-23(17-25)11-4-13-26(22(23)27)15-19-7-9-21(24)10-8-19/h2-3,5-10H,4,11-17H2,1H3
• InChIKey: QBGOBGVAAQQAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-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): 0.78377885
• LogD (pH = 7.4): 1.6623033
• Log P: 4.247148
• 摩尔折射率: 107.0838 cm^3
• 极化性: 41.024548 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: -3.89
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4