(3S,4S)-1-(benzenesulfonyl)-4-[benzyl(cyclobutylmethyl)amino]pyrrolidin-3-ol

• ChemBase ID: 836477
• Molecular Formular: C22H28N2O3S
• Molecular Mass: 400.53432
• Monoisotopic Mass: 400.18206377
• SMILES: S(=O)(=O)(N1C[C@H](N(Cc2ccccc2)CC2CCC2)[C@H](C1)O)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N(Cc1ccccc1)CC1CCC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H28N2O3S/c25-22-17-24(28(26,27)20-12-5-2-6-13-20)16-21(22)23(15-19-10-7-11-19)14-18-8-3-1-4-9-18/h1-6,8-9,12-13,19,21-22,25H,7,10-11,14-17H2/t21-,22-/m0/s1
• InChIKey: BCRVSOJTRHRCBC-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(benzenesulfonyl)-4-[benzyl(cyclobutylmethyl)amino]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(benzenesulfonyl)-4-[benzyl(cyclobutylmethyl)amino]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[benzyl(cyclobutylmethyl)amino]-1-(phenylsulfonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.131656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60585636
• LogD (pH = 7.4): 2.3799596
• Log P: 3.2527995
• Molar Refractivity: 110.8477 cm^3
• Polarizability: 44.29405 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.8
• LOG S: -3.17
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6