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

• ChemBase ID: 780157
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1[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)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H24N4O3/c1-11(2)19-16(22)14-9-12(18)10-20(14)7-8-21-13-5-3-4-6-15(13)24-17(21)23/h3-6,11-12,14H,7-10,18H2,1-2H3,(H,19,22)/t12-,14+/m1/s1
• InChIKey: RCORQIBIXSOMLS-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7847145
• LogD (pH = 7.4): -1.6931616
• Log P: 0.2456113
• Molar Refractivity: 89.6318 cm^3
• Polarizability: 35.269085 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.69
• LOG S: -2.21
• Polar Surface Area: 93.5 Å^2
• Rotatable Bonds: 5