N-(2-fluorophenyl)-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 720694
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)Nc1c(F)cccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)Nc1ccccc1F
• InChI: InChI=1S/C23H26FN3O2/c1-26-16-23(15-18(21(26)28)17-7-3-2-4-8-17)11-13-27(14-12-23)22(29)25-20-10-6-5-9-19(20)24/h2-10,18H,11-16H2,1H3,(H,25,29)
• InChIKey: WZSJJQQAGSPSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(2-fluorophenyl)-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(2-fluorophenyl)-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 11.428607
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0287976
• LogD (pH = 7.4): 3.0287597
• Log P: 3.0287983
• 摩尔折射率: 111.4391 cm^3
• 极化性: 41.922714 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.69
• LOG S: -4.38
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2