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

• ChemBase编号: 503654
• 分子式: C17H25F3N2
• 平均质量: 314.3890096
• 单一同位素质量: 314.19698347
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H25F3N2/c1-4-7-14-11-22(12-16(14)21(2)3)10-13-8-5-6-9-15(13)17(18,19)20/h5-6,8-9,14,16H,4,7,10-12H2,1-3H3/t14-,16-/m1/s1
• InChIKey: JYJYCEOCYSQAJY-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5436597
• LogD (pH = 7.4): 1.796542
• Log P: 4.1277986
• 摩尔折射率: 84.7785 cm^3
• 极化性: 32.00058 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.54
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6