1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 854928
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCC(F)(F)F
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C17H23F3N2O/c1-12-4-6-13(7-5-12)14-10-22(11-15(14)21(2)3)16(23)8-9-17(18,19)20/h4-7,14-15H,8-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: MPILVSBHYDPLJI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.064590536
• LogD (pH = 7.4): 1.6786807
• Log P: 2.845725
• 摩尔折射率: 84.4088 cm^3
• 极化性: 31.702194 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.77
• LOG S: -3.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5