N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenylcyclohexane-1-carboxamide

• ChemBase ID: 513317
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)C1(c3ccccc3)CCCCC1)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@@H](C2)NC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c24-17-12-21-18(25)16-11-15(13-23(16)17)22-19(26)20(9-5-2-6-10-20)14-7-3-1-4-8-14/h1,3-4,7-8,15-16H,2,5-6,9-13H2,(H,21,25)(H,22,26)/t15-,16+/m1/s1
• InChIKey: KLVUSTZYLIKOOG-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenylcyclohexane-1-carboxamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.344867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99845004
• LogD (pH = 7.4): 0.99840736
• Log P: 0.99845105
• Molar Refractivity: 96.0074 cm^3
• Polarizability: 37.564716 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -3.4
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3