(3S,4S)-1-(benzenesulfonyl)-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-3-ol

• ChemBase ID: 377754
• Molecular Formular: C21H23N3O3S
• Molecular Mass: 397.49062
• Monoisotopic Mass: 397.14601261
• SMILES: S(=O)(=O)(N1C[C@H](N2Cc3c(c4c([nH]3)cccc4)CC2)[C@H](C1)O)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCc2c(C1)[nH]c1c2cccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H23N3O3S/c25-21-14-24(28(26,27)15-6-2-1-3-7-15)13-20(21)23-11-10-17-16-8-4-5-9-18(16)22-19(17)12-23/h1-9,20-22,25H,10-14H2/t20-,21-/m0/s1
• InChIKey: AFTOTTDCHQUUNQ-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(benzenesulfonyl)-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(benzenesulfonyl)-4-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(phenylsulfonyl)-4-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1294775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8970098
• LogD (pH = 7.4): 2.083328
• Log P: 2.0863051
• Molar Refractivity: 108.5783 cm^3
• Polarizability: 43.8918 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.89
• LOG S: -3.57
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 2