(4aS,8aR)-6-[(2-aminopyridin-3-yl)methyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 531786
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nccc3)N)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C18H28N4O2/c1-24-11-3-9-22-16-7-10-21(12-14(16)5-6-17(22)23)13-15-4-2-8-20-18(15)19/h2,4,8,14,16H,3,5-7,9-13H2,1H3,(H2,19,20)/t14-,16+/m0/s1
• InChIKey: YPIYFYZNSIIPIU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7848797
• LogD (pH = 7.4): -0.9716727
• Log P: 7.51266E-4
• Molar Refractivity: 95.729 cm^3
• Polarizability: 36.47918 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -2.03
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 6