2-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyridine-3-carboxamide

• ChemBase ID: 459702
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)c(C(=O)N)cccn1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncccc1C(=O)N
• InChI: InChI=1S/C18H26N4O3/c1-25-11-3-9-22-15-7-10-21(12-13(15)5-6-16(22)23)18-14(17(19)24)4-2-8-20-18/h2,4,8,13,15H,3,5-7,9-12H2,1H3,(H2,19,24)/t13-,15+/m0/s1
• InChIKey: NJHNCNOBQLPZGR-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carboxamide
• Synonyms: 2-[(4aS*,8aR*)-1-(3-methoxypropyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30186108
• LogD (pH = 7.4): -0.15529458
• Log P: -0.15303539
• Molar Refractivity: 95.9929 cm^3
• Polarizability: 35.985123 Å^3
• Polar Surface Area: 88.76 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: 0.08
• LOG S: -3.1
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6