(3S,4R)-N,N-dimethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 323165
• Molecular Formular: C15H26N2S
• Molecular Mass: 266.44534
• Monoisotopic Mass: 266.18166984
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)Cc1c(ccs1)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1sccc1C)C
• InChI: InChI=1S/C15H26N2S/c1-11(2)13-8-17(9-14(13)16(4)5)10-15-12(3)6-7-18-15/h6-7,11,13-14H,8-10H2,1-5H3/t13-,14+/m0/s1
• InChIKey: JFTVEPAYRQIBGE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-[(3-methylthiophen-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-isopropyl-N,N-dimethyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[(3-methyl-2-thienyl)methyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.60518646
• LogD (pH = 7.4): 0.61788774
• Log P: 3.518703
• Molar Refractivity: 80.6835 cm^3
• Polarizability: 31.486332 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.96
• LOG S: -2.66
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4