N-[(3S,4R)-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 659887
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H23N3O5S/c1-3-6-12-9-19(10-13(12)18-26(2,23)24)16(21)11-20-14-7-4-5-8-15(14)25-17(20)22/h4-5,7-8,12-13,18H,3,6,9-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: QRYGXBKJXYUDAP-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-4-propylpyrrolidin-3-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535401
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14764632
• LogD (pH = 7.4): 0.14736828
• Log P: 0.14764987
• Molar Refractivity: 94.2599 cm^3
• Polarizability: 37.61579 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -3.12
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5