(3S,4R)-N,N-dimethyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase ID: 692673
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)S(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C17H24N4O2S/c1-13-5-7-14(8-6-13)15-9-21(10-16(15)19(2)3)24(22,23)17-11-20(4)12-18-17/h5-8,11-12,15-16H,9-10H2,1-4H3/t15-,16+/m0/s1
• InChIKey: OLIGZJCTOVBMQN-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-1-(1-methylimidazol-4-ylsulfonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(4-methylphenyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.37776157
• LogD (pH = 7.4): 1.3327861
• Log P: 1.8196876
• Molar Refractivity: 96.3126 cm^3
• Polarizability: 37.400448 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.36
• LOG S: -1.89
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3