1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-3-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]urea

• ChemBase编号: 715674
• 分子式: C17H23F4N3O
• 平均质量: 361.3776328
• 单一同位素质量: 361.17772525
• SMILES: c1(C(F)(F)F)c(c(NC(=O)N(CC2C(N(CC2)C)(C)C)C)ccc1)F
• Canonical SMILES: CN(C(=O)Nc1cccc(c1F)C(F)(F)F)CC1CCN(C1(C)C)C
• InChI: InChI=1S/C17H23F4N3O/c1-16(2)11(8-9-24(16)4)10-23(3)15(25)22-13-7-5-6-12(14(13)18)17(19,20)21/h5-7,11H,8-10H2,1-4H3,(H,22,25)
• InChIKey: WFRNDVNQBQUAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-3-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-3-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]urea
• 别名: N'-[2-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.354667
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.26787126
• LogD (pH = 7.4): 0.9864302
• Log P: 2.9752867
• 摩尔折射率: 90.2075 cm^3
• 极化性: 32.70306 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.81
• LOG S: -5.09
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4