8-(5-fluoro-2-methylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 492548
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: C(=O)(c1c(ccc(c1)F)C)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1)C
• InChI: InChI=1S/C23H27FN2O/c1-17-8-9-20(24)14-21(17)22(27)26-12-10-23(11-13-26)15-19(16-25(23)2)18-6-4-3-5-7-18/h3-9,14,19H,10-13,15-16H2,1-2H3
• InChIKey: FJHNPDCSCHZUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-fluoro-2-methylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(5-fluoro-2-methylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-(5-fluoro-2-methylbenzoyl)-1-methyl-3-phenyl-1,8-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): 0.35506466
• LogD (pH = 7.4): 1.4763905
• Log P: 3.7825108
• 摩尔折射率: 107.6357 cm^3
• 极化性: 40.733128 Å^3
• 极化表面积: 23.55 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: 3.54
• LOG S: -4.89
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2