(4aS,8aR)-6-[3-(1H-pyrazol-1-yl)benzoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 494149
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: [C@]12(CN(C(=O)c3cc(n4nccc4)ccc3)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N4O3/c24-17(14-4-1-5-15(12-14)23-10-3-9-21-23)22-11-6-16-19(13-22,18(25)26)7-2-8-20-16/h1,3-5,9-10,12,16,20H,2,6-8,11,13H2,(H,25,26)/t16-,19+/m1/s1
• InChIKey: SFDKTGPIUKITKJ-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[3-(1H-pyrazol-1-yl)benzoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-[3-(pyrazol-1-yl)benzoyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[3-(1H-pyrazol-1-yl)benzoyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2157044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3381191
• LogD (pH = 7.4): -1.3367542
• Log P: -1.3364902
• Molar Refractivity: 96.7938 cm^3
• Polarizability: 37.40354 Å^3
• Polar Surface Area: 87.46 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: 0.69
• LOG S: -2.37
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3