(4aS,8aR)-1-butyl-6-[2-(pyrazin-2-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 637251
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3nccnc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cnccn1
• InChI: InChI=1S/C18H26N4O2/c1-2-3-9-22-16-6-10-21(13-14(16)4-5-17(22)23)18(24)11-15-12-19-7-8-20-15/h7-8,12,14,16H,2-6,9-11,13H2,1H3/t14-,16+/m0/s1
• InChIKey: METRSROXAQTHGJ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-butyl-6-[2-(pyrazin-2-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-butyl-6-[2-(pyrazin-2-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-butyl-6-(pyrazin-2-ylacetyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.051069483
• LogD (pH = 7.4): 0.051073365
• Log P: 0.051073413
• Molar Refractivity: 90.5314 cm^3
• Polarizability: 35.28877 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.63
• LOG S: -2.15
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5