(2S,4R)-4-amino-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 432248
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H22N4O4/c1-10(2)19-16(23)13-7-11(18)8-20(13)15(22)9-21-12-5-3-4-6-14(12)25-17(21)24/h3-6,10-11,13H,7-9,18H2,1-2H3,(H,19,23)/t11-,13+/m1/s1
• InChIKey: ANFSNEALPOSDDL-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.657315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.594348
• LogD (pH = 7.4): -2.3925395
• Log P: -0.6546404
• Molar Refractivity: 89.3129 cm^3
• Polarizability: 34.997498 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.07
• LOG S: -3.1
• Polar Surface Area: 110.57 Å^2
• Rotatable Bonds: 4