(3R,4R)-1-(benzenesulfonyl)-4-{[2-(3-methylpyridin-2-yl)ethyl]amino}pyrrolidin-3-ol

• ChemBase ID: 441298
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)O)NCCc1ncccc1C)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCCc1ncccc1C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H23N3O3S/c1-14-6-5-10-19-16(14)9-11-20-17-12-21(13-18(17)22)25(23,24)15-7-3-2-4-8-15/h2-8,10,17-18,20,22H,9,11-13H2,1H3/t17-,18-/m1/s1
• InChIKey: PFCFYGHLEHDDSO-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(benzenesulfonyl)-4-{[2-(3-methylpyridin-2-yl)ethyl]amino}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(benzenesulfonyl)-4-{[2-(3-methylpyridin-2-yl)ethyl]amino}pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-4-{[2-(3-methyl-2-pyridinyl)ethyl]amino}-1-(phenylsulfonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.139581
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3029315
• LogD (pH = 7.4): 0.46412152
• Log P: 1.2588392
• Molar Refractivity: 96.0715 cm^3
• Polarizability: 38.457424 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.04
• LOG S: -0.42
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5