(3S,4S)-1-(benzenesulfonyl)-4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]pyrrolidin-3-ol

• ChemBase ID: 626736
• Molecular Formular: C24H31N3O3S
• Molecular Mass: 441.58624
• Monoisotopic Mass: 441.20861287
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N1CCN(C2Cc3c(C2)cccc3)CCC1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCN(CC1)C1Cc2c(C1)cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H31N3O3S/c28-24-18-27(31(29,30)22-9-2-1-3-10-22)17-23(24)26-12-6-11-25(13-14-26)21-15-19-7-4-5-8-20(19)16-21/h1-5,7-10,21,23-24,28H,6,11-18H2/t23-,24-/m0/s1
• InChIKey: OPEPVRDXEIZAEZ-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(benzenesulfonyl)-4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(benzenesulfonyl)-4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1-(phenylsulfonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0585331
• LogD (pH = 7.4): 0.29180264
• Log P: 2.3230495
• Molar Refractivity: 122.955 cm^3
• Polarizability: 48.621956 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.54
• LOG S: -2.93
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3