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

• ChemBase ID: 451056
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: [C@@]12(C(=O)O)CN(Cc3nc4c(Cl)cccc4cc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H22ClN3O2/c20-15-4-1-3-13-5-6-14(22-17(13)15)11-23-10-7-16-19(12-23,18(24)25)8-2-9-21-16/h1,3-6,16,21H,2,7-12H2,(H,24,25)/t16-,19+/m1/s1
• InChIKey: ZHFKWAHVPFUZIX-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7130022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.85257894
• LogD (pH = 7.4): 0.02539754
• Log P: 0.052588247
• Molar Refractivity: 96.3069 cm^3
• Polarizability: 39.345802 Å^3
• Polar Surface Area: 65.46 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: 2.27
• LOG S: -5.83
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3