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

• ChemBase ID: 326942
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)C1(N3CCCCC3)CCCCC1)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@@H](C2)NC(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C19H30N4O3/c24-16-12-20-17(25)15-11-14(13-23(15)16)21-18(26)19(7-3-1-4-8-19)22-9-5-2-6-10-22/h14-15H,1-13H2,(H,20,25)(H,21,26)/t14-,15+/m1/s1
• InChIKey: MCSYSLUQJRRSET-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.331217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1849947
• LogD (pH = 7.4): -1.5492224
• Log P: -0.035587166
• Molar Refractivity: 96.8342 cm^3
• Polarizability: 38.00018 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3