(3S,4R)-1-(benzenesulfonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase ID: 755893
• Molecular Formular: C15H24N2O2S
• Molecular Mass: 296.42826
• Monoisotopic Mass: 296.15584902
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)N(C)C)c1ccccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H24N2O2S/c1-4-8-13-11-17(12-15(13)16(2)3)20(18,19)14-9-6-5-7-10-14/h5-7,9-10,13,15H,4,8,11-12H2,1-3H3/t13-,15-/m1/s1
• InChIKey: BGONXEBBPSXWCM-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(benzenesulfonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(benzenesulfonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-1-(phenylsulfonyl)-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28656644
• LogD (pH = 7.4): 1.4875269
• Log P: 2.361936
• Molar Refractivity: 82.2134 cm^3
• Polarizability: 32.968773 Å^3
• Polar Surface Area: 40.62 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: 3.06
• LOG S: -2.97
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4