[(4aS,8aR)-6-(7-chloroquinolin-4-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 466183
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: N1(c2c3c(cc(cc3)Cl)ncc2)C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C18H22ClN3O/c19-13-2-3-14-15(10-13)20-8-4-16(14)22-9-5-17-18(11-22,12-23)6-1-7-21-17/h2-4,8,10,17,21,23H,1,5-7,9,11-12H2/t17-,18-/m1/s1
• InChIKey: CXPVKIQMRVNIQE-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-(7-chloroquinolin-4-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-(7-chloroquinolin-4-yl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-(7-chloro-4-quinolinyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2385728
• LogD (pH = 7.4): -0.3096968
• Log P: 2.148687
• Molar Refractivity: 92.7725 cm^3
• Polarizability: 37.20475 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -2.78
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2