(4aS,8aR)-6-(6-aminopyridine-3-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 604600
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cnc(cc3)N)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C18H26N4O3/c1-25-10-2-8-22-15-7-9-21(12-14(15)4-6-17(22)23)18(24)13-3-5-16(19)20-11-13/h3,5,11,14-15H,2,4,6-10,12H2,1H3,(H2,19,20)/t14-,15+/m0/s1
• InChIKey: AXHOQPHHFFRQPC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(6-aminopyridine-3-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(6-aminopyridine-3-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(6-aminopyridin-3-yl)carbonyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82750756
• LogD (pH = 7.4): -0.6455956
• Log P: -0.64265305
• Molar Refractivity: 96.0581 cm^3
• Polarizability: 35.984238 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.01
• LOG S: -3.04
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 5