(3S,4R)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 837766
• 分子式: C17H24F4N2
• 平均质量: 332.3794728
• 单一同位素质量: 332.18756166
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)Cc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(cc1F)C(F)(F)F)C
• InChI: InChI=1S/C17H24F4N2/c1-11(2)14-9-23(10-16(14)22(3)4)8-12-5-6-13(7-15(12)18)17(19,20)21/h5-7,11,14,16H,8-10H2,1-4H3/t14-,16+/m0/s1
• InChIKey: OBENSQVLRXKSDI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[2-fluoro-4-(trifluoromethyl)benzyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5179492
• LogD (pH = 7.4): 1.7667943
• Log P: 4.112951
• 摩尔折射率: 84.9425 cm^3
• 极化性: 31.750921 Å^3
• 极化表面积: 6.48 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: 3.29
• LOG S: -3.42
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5