N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase ID: 488902
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)Cn1c(=O)oc2c1cccc2
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H18N4O5/c1-19-9-15(23)20-7-10(6-12(20)16(19)24)18-14(22)8-21-11-4-2-3-5-13(11)26-17(21)25/h2-5,10,12H,6-9H2,1H3,(H,18,22)/t10-,12+/m1/s1
• InChIKey: MZLKQPPSENILFV-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC Traditional name: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• Synonyms: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.57935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6841717
• LogD (pH = 7.4): -1.6841717
• Log P: -1.6841717
• Molar Refractivity: 87.9269 cm^3
• Polarizability: 34.046593 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.88
• LOG S: -1.52
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 3