(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 832947
• 分子式: C17H27FN2O
• 平均质量: 294.4074832
• 单一同位素质量: 294.21074171
• SMILES: [C@@H]1([C@@H](CN(C1)CCOc1ccc(F)cc1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)CCOc1ccc(cc1)F
• InChI: InChI=1S/C17H27FN2O/c1-4-5-14-12-20(13-17(14)19(2)3)10-11-21-16-8-6-15(18)7-9-16/h6-9,14,17H,4-5,10-13H2,1-3H3/t14-,17-/m1/s1
• InChIKey: RFGNRUHLMZRMQX-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[2-(4-fluorophenoxy)ethyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47910517
• LogD (pH = 7.4): 0.8722077
• Log P: 3.3122282
• 摩尔折射率: 84.9608 cm^3
• 极化性: 33.23454 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7