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

• ChemBase ID: 560906
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: [C@@]12(C(=O)O)CN(Cc3c(OCCn4cncc4)cccc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C21H28N4O3/c26-20(27)21-7-3-8-23-19(21)6-10-25(15-21)14-17-4-1-2-5-18(17)28-13-12-24-11-9-22-16-24/h1-2,4-5,9,11,16,19,23H,3,6-8,10,12-15H2,(H,26,27)/t19-,21+/m1/s1
• InChIKey: YCXUKNVBFDRUHO-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7167325
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6067436
• LogD (pH = 7.4): -1.4852941
• Log P: -1.0671816
• Molar Refractivity: 106.5067 cm^3
• Polarizability: 41.53978 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.65
• LOG S: -5.48
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7