N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(5-methylfuran-2-yl)benzamide

• ChemBase ID: 399575
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1cc(c3oc(cc3)C)ccc1)C2
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C20H21N3O4/c1-12-6-7-17(27-12)13-4-3-5-14(8-13)19(25)21-15-9-16-20(26)22(2)11-18(24)23(16)10-15/h3-8,15-16H,9-11H2,1-2H3,(H,21,25)/t15-,16-/m0/s1
• InChIKey: ATHZIKYWQGIQNX-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(5-methylfuran-2-yl)benzamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-3-(5-methylfuran-2-yl)benzamide
• Synonyms: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(5-methyl-2-furyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.962466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1800142
• LogD (pH = 7.4): 0.18001436
• Log P: 0.18001437
• Molar Refractivity: 98.4532 cm^3
• Polarizability: 38.446495 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -2.25
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3