(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 760679
• Molecular Formular: C18H23N3OS2
• Molecular Mass: 361.52472
• Monoisotopic Mass: 361.12825437
• SMILES: c1(nc(sc1)SC)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CSc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C18H23N3OS2/c1-12-5-7-13(8-6-12)14-9-21(10-16(14)20(2)3)17(22)15-11-24-18(19-15)23-4/h5-8,11,14,16H,9-10H2,1-4H3/t14-,16+/m0/s1
• InChIKey: APBJQGAKEHYLHA-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.811829
• LogD (pH = 7.4): 2.5551999
• Log P: 3.7217438
• Molar Refractivity: 102.1367 cm^3
• Polarizability: 39.07117 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.86
• LOG S: -3.42
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4