(4aS,8aR)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 621869
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: [C@@]12(C(=O)O)CN(Cc3n(ccn3)C)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C14H22N4O2/c1-17-8-6-16-12(17)9-18-7-3-11-14(10-18,13(19)20)4-2-5-15-11/h6,8,11,15H,2-5,7,9-10H2,1H3,(H,19,20)/t11-,14+/m1/s1
• InChIKey: STYBKWMJYNNGGJ-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-[(1-methylimidazol-2-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[(1-methyl-1H-imidazol-2-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6850111
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6126585
• LogD (pH = 7.4): -2.6621146
• Log P: -2.6148827
• Molar Refractivity: 75.2815 cm^3
• Polarizability: 29.441664 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -3.85
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3