N-[(3S,4R)-1-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 398372
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)c1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)S(=O)(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C16H21N3O5S/c1-9(2)12-7-19(8-14(12)17-10(3)20)25(22,23)11-4-5-13-15(6-11)24-16(21)18-13/h4-6,9,12,14H,7-8H2,1-3H3,(H,17,20)(H,18,21)/t12-,14+/m0/s1
• InChIKey: HPBOACMYYMJBSU-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-(2-oxo-3H-1,3-benzoxazol-6-ylsulfonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.232795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5659091
• LogD (pH = 7.4): 0.55996734
• Log P: 0.5659855
• Molar Refractivity: 91.7417 cm^3
• Polarizability: 35.75284 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -3.07
• Polar Surface Area: 112.48 Å^2
• Rotatable Bonds: 3