1-(3-{[(3R,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidin-3-yl]amino}propyl)pyrrolidin-2-one

• ChemBase ID: 586117
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)O)NCCCN1C(=O)CCC1)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCCCN1CCCC1=O)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H25N3O4S/c21-16-13-20(25(23,24)14-6-2-1-3-7-14)12-15(16)18-9-5-11-19-10-4-8-17(19)22/h1-3,6-7,15-16,18,21H,4-5,8-13H2/t15-,16-/m1/s1
• InChIKey: KCHIDBDITXDUGC-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(3R,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidin-3-yl]amino}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{[(3R,4R)-1-(benzenesulfonyl)-4-hydroxypyrrolidin-3-yl]amino}propyl)pyrrolidin-2-one
• Synonyms: 1-(3-{[(3R*,4R*)-4-hydroxy-1-(phenylsulfonyl)-3-pyrrolidinyl]amino}propyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.139608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.368938
• LogD (pH = 7.4): -1.7035881
• Log P: -0.54736596
• Molar Refractivity: 94.4484 cm^3
• Polarizability: 37.79896 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.04
• LOG S: -3.15
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6