8-[(3-fluoro-2-methylphenyl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 750207
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1c(c(F)ccc1)C)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)Cc1cccc(c1C)F)c1ccccc1
• InChI: InChI=1S/C23H27FN2O/c1-17-19(9-6-10-21(17)24)16-26-13-11-23(12-14-26)15-20(22(27)25(23)2)18-7-4-3-5-8-18/h3-10,20H,11-16H2,1-2H3
• InChIKey: SXRXZFXNVRYLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluoro-2-methylphenyl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-fluoro-2-methylphenyl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-fluoro-2-methylbenzyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.82785267
• LogD (pH = 7.4): 2.5883446
• Log P: 3.6520283
• 摩尔折射率: 107.035 cm^3
• 极化性: 41.026764 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3