N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase ID: 453950
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-16(2)8-13(20)7-14(22-16)15(21)17-11-6-12-10-18(3)4-5-19(12)9-11/h7,11-12H,4-6,8-10H2,1-3H3,(H,17,21)/t11-,12-/m0/s1
• InChIKey: LZPWWUWGDFQBLB-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• Synonyms: 2,2-dimethyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.337987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.614539
• LogD (pH = 7.4): -0.8557845
• Log P: -0.19115916
• Molar Refractivity: 85.0989 cm^3
• Polarizability: 32.813435 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.88
• LOG S: -2.0
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2