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

• ChemBase ID: 577675
• Molecular Formular: C17H28N2S
• Molecular Mass: 292.48262
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-{[3-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-1-{[3-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-1-[3-(methylthio)benzyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.094388455
• LogD (pH = 7.4): 1.4437397
• Log P: 3.878167
• Molar Refractivity: 91.5637 cm^3
• Polarizability: 36.009827 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.5
• LOG S: -3.31
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6