(3S,4R)-N,N-dimethyl-4-propyl-1-[2-(trifluoromethyl)benzenesulfonyl]pyrrolidin-3-amine

• ChemBase编号: 728858
• 分子式: C16H23F3N2O2S
• 平均质量: 364.4262296
• 单一同位素质量: 364.14323365
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)N(C)C)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H23F3N2O2S/c1-4-7-12-10-21(11-14(12)20(2)3)24(22,23)15-9-6-5-8-13(15)16(17,18)19/h5-6,8-9,12,14H,4,7,10-11H2,1-3H3/t12-,14-/m1/s1
• InChIKey: FJXIUDMJRGELEX-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5912821
• LogD (pH = 7.4): 2.3653755
• Log P: 3.2397845
• 摩尔折射率: 88.1871 cm^3
• 极化性: 34.065758 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5