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

• ChemBase ID: 576169
• Molecular Formular: C15H22N4O4S
• Molecular Mass: 354.42458
• Monoisotopic Mass: 354.1361762
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)O)NCCN1C(=O)NCC1)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCCN1CCNC1=O)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H22N4O4S/c20-14-11-19(24(22,23)12-4-2-1-3-5-12)10-13(14)16-6-8-18-9-7-17-15(18)21/h1-5,13-14,16,20H,6-11H2,(H,17,21)/t13-,14-/m1/s1
• InChIKey: CCGFCERCKVHRNX-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2921295
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4272687
• LogD (pH = 7.4): -1.7069889
• Log P: -1.115723
• Molar Refractivity: 88.2921 cm^3
• Polarizability: 35.290554 Å^3
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.28
• LOG S: -2.85
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 5