(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 859900
• 分子式: C17H24F3N3O
• 平均质量: 343.3871696
• 单一同位素质量: 343.18714706
• SMILES: N1(C(=O)Nc2c(C(F)(F)F)cccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)Nc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H24F3N3O/c1-11(2)12-9-23(10-15(12)22(3)4)16(24)21-14-8-6-5-7-13(14)17(18,19)20/h5-8,11-12,15H,9-10H2,1-4H3,(H,21,24)/t12-,15+/m0/s1
• InChIKey: JIZWMMKDDZQULD-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-(dimethylamino)-4-(propan-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-(dimethylamino)-4-isopropyl-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(dimethylamino)-4-isopropyl-N-[2-(trifluoromethyl)phenyl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.145817
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.14750555
• LogD (pH = 7.4): 1.7087175
• Log P: 3.380369
• 摩尔折射率: 89.5165 cm^3
• 极化性: 32.911446 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: 3.12
• LOG S: -4.37
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4