(4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 613213
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCN)CC2)cn(c(=O)cc1)C
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H26N4O3/c1-20-11-14(4-5-16(20)23)18(25)21-10-7-15-13(12-21)3-6-17(24)22(15)9-2-8-19/h4-5,11,13,15H,2-3,6-10,12,19H2,1H3/t13-,15+/m0/s1
• InChIKey: PVPIBCHSDHYBJE-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-(1-methyl-6-oxopyridine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.904279
• LogD (pH = 7.4): -4.179967
• Log P: -1.8957574
• Molar Refractivity: 95.7344 cm^3
• Polarizability: 36.392532 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.39
• LOG S: -1.85
• Polar Surface Area: 88.64 Å^2
• Rotatable Bonds: 4