N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dimethoxypyrimidine-4-carboxamide

• ChemBase ID: 619930
• Molecular Formular: C14H17N5O5
• Molecular Mass: 335.31528
• Monoisotopic Mass: 335.12296867
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1nc(nc(c1)OC)OC)C2
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N[C@H]1CN2[C@@H](C1)C(=O)NCC2=O
• InChI: InChI=1S/C14H17N5O5/c1-23-10-4-8(17-14(18-10)24-2)12(21)16-7-3-9-13(22)15-5-11(20)19(9)6-7/h4,7,9H,3,5-6H2,1-2H3,(H,15,22)(H,16,21)/t7-,9+/m1/s1
• InChIKey: VKADNSVYMAXYAG-APPZFPTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dimethoxypyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dimethoxypyrimidine-4-carboxamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,6-dimethoxypyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.221096
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5304614
• LogD (pH = 7.4): -1.5310345
• Log P: -1.530454
• Molar Refractivity: 80.3579 cm^3
• Polarizability: 30.531185 Å^3
• Polar Surface Area: 122.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.19
• LOG S: -3.12
• Polar Surface Area: 122.75 Å^2
• Rotatable Bonds: 4