(3S,4R)-N,N-dimethyl-1-{[3-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-amine

• ChemBase编号: 577675
• 分子式: C17H28N2S
• 平均质量: 292.48262
• 单一同位素质量: 292.19731991
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cc(SC)ccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cccc(c1)SC
• InChI: InChI=1S/C17H28N2S/c1-5-7-15-12-19(13-17(15)18(2)3)11-14-8-6-9-16(10-14)20-4/h6,8-10,15,17H,5,7,11-13H2,1-4H3/t15-,17-/m1/s1
• InChIKey: VFINURZFXMDLFX-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-{[3-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-{[3-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[3-(methylthio)benzyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.094388455
• LogD (pH = 7.4): 1.4437397
• Log P: 3.878167
• 摩尔折射率: 91.5637 cm^3
• 极化性: 36.009827 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: 3.5
• LOG S: -3.31
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6