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

• ChemBase ID: 453479
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)c1ccccc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H20N2O2S/c1-2-6-11-9-15(10-13(11)14)18(16,17)12-7-4-3-5-8-12/h3-5,7-8,11,13H,2,6,9-10,14H2,1H3/t11-,13-/m0/s1
• InChIKey: UFHUUBKSUUESOY-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4302464
• LogD (pH = 7.4): -0.4098528
• Log P: 1.5463077
• Molar Refractivity: 72.1441 cm^3
• Polarizability: 29.287237 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -2.15
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3