(3S,4R)-N,N-dimethyl-1-{[2-(methylsulfanyl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 434087
• 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)C(C)C)Cc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H28N2S/c1-13(2)15-11-19(12-16(15)18(3)4)10-14-8-6-7-9-17(14)20-5/h6-9,13,15-16H,10-12H2,1-5H3/t15-,16+/m0/s1
• InChIKey: ZGCMPPHEMRBEEQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-{[2-(methylsulfanyl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[2-(methylthio)benzyl]-3-pyrrolidinamine

理论计算性质

JChem

• LogD (pH = 7.4): 1.1231719
• Log P: 3.7206175
• 摩尔折射率: 91.5113 cm^3
• 极化性: 36.010918 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.24805129

Provided by Chembridge

• Log P: 3.31
• LOG S: -3.15
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0