(3S,4R)-1-[4-(difluoromethoxy)benzenesulfonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 445946
• 分子式: C16H24F2N2O3S
• 平均质量: 362.4351664
• 单一同位素质量: 362.14757008
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)N(C)C)c1ccc(OC(F)F)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C16H24F2N2O3S/c1-4-5-12-10-20(11-15(12)19(2)3)24(21,22)14-8-6-13(7-9-14)23-16(17)18/h6-9,12,15-16H,4-5,10-11H2,1-3H3/t12-,15-/m1/s1
• InChIKey: RWLREMIHLBDEMZ-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48252055
• LogD (pH = 7.4): 2.256614
• Log P: 3.131023
• 摩尔折射率: 88.6855 cm^3
• 极化性: 34.99928 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.05
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6