(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-amine

• ChemBase编号: 764061
• 分子式: C17H28N2S
• 平均质量: 292.48262
• 单一同位素质量: 292.19731991
• SMILES: [C@@H]1([C@@H](CN(C1)CCCSC)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CSCCCN1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C17H28N2S/c1-14-6-8-15(9-7-14)16-12-19(10-5-11-20-4)13-17(16)18(2)3/h6-9,16-17H,5,10-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: OKOKSFUIIPQTLB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(methylthio)propyl]pyrrolidin-3-amine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.05
• LOG S: -2.93
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2

JChem

• LogD (pH = 5.5): -0.54062194
• LogD (pH = 7.4): 0.765154
• Log P: 3.2918012
• 摩尔折射率: 91.9637 cm^3
• 极化性: 35.868614 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
• 质子受体: 2
• 质子供体: 0