(3S,4R)-N,N-dimethyl-1-(2-phenylethyl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 850398
• 分子式: C17H28N2
• 平均质量: 260.41762
• 单一同位素质量: 260.22524891
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)CCc1ccccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)CCc1ccccc1
• InChI: InChI=1S/C17H28N2/c1-4-8-16-13-19(14-17(16)18(2)3)12-11-15-9-6-5-7-10-15/h5-7,9-10,16-17H,4,8,11-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: HSJHMBCIZZRGTK-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6276725
• LogD (pH = 7.4): 0.7340171
• Log P: 3.5386112
• 摩尔折射率: 83.5598 cm^3
• 极化性: 32.910107 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: 3.48
• LOG S: -3.06
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6