(3S,4R)-3-(dimethylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-propylpyrrolidine-1-carboxamide

• ChemBase编号: 823718
• 分子式: C17H23F4N3O
• 平均质量: 361.3776328
• 单一同位素质量: 361.17772525
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)c(cc2)F)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H23F4N3O/c1-4-5-11-9-24(10-15(11)23(2)3)16(25)22-12-6-7-14(18)13(8-12)17(19,20)21/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,22,25)/t11-,15-/m1/s1
• InChIKey: HGGNGFWQUPWCGA-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-(dimethylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-propylpyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-(dimethylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-propylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(dimethylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-propyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.4482
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.45494607
• LogD (pH = 7.4): 2.023872
• Log P: 3.6806204
• 摩尔折射率: 89.7853 cm^3
• 极化性: 32.702057 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.97
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5