(3S,4R)-1-(2,4-dichlorobenzenesulfonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 423832
• Molecular Formular: C15H22Cl2N2O2S
• Molecular Mass: 365.31838
• Monoisotopic Mass: 364.07790431
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)S(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C15H22Cl2N2O2S/c1-10(2)12-8-19(9-14(12)18(3)4)22(20,21)15-6-5-11(16)7-13(15)17/h5-7,10,12,14H,8-9H2,1-4H3/t12-,14+/m0/s1
• InChIKey: DRPZSCSUPXWDMN-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2,4-dichlorobenzenesulfonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(2,4-dichlorobenzenesulfonyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(2,4-dichlorophenyl)sulfonyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.71381927
• LogD (pH = 7.4): 2.4865875
• Log P: 3.4124758
• Molar Refractivity: 91.7706 cm^3
• Polarizability: 36.79101 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.1
• LOG S: -4.36
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3