6-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridin-6-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase ID: 720720
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1([C@H]2[C@H](CN(c3nc(C(=O)N(C)C)cnc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C18H27N5O2/c1-4-8-23-15-7-9-22(12-13(15)5-6-17(23)24)16-11-19-10-14(20-16)18(25)21(2)3/h10-11,13,15H,4-9,12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: ZFKUDIMCXWIUMN-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridin-6-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC Traditional name: 6-[(4aS,8aR)-2-oxo-1-propyl-hexahydro-3H-1,6-naphthyridin-6-yl]-N,N-dimethylpyrazine-2-carboxamide
• Synonyms: N,N-dimethyl-6-[(4aS*,8aR*)-2-oxo-1-propyloctahydro-1,6-naphthyridin-6(2H)-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3288395
• LogD (pH = 7.4): 0.32884073
• Log P: 0.32884076
• Molar Refractivity: 96.6211 cm^3
• Polarizability: 36.238598 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -2.25
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4