[(4aS,8aR)-6-(6-chloro-2-methylquinoline-4-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 548788
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: C(=O)(N1C[C@@]2([C@@H](CC1)NCCC2)CO)c1c2c(nc(c1)C)ccc(c2)Cl
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C20H24ClN3O2/c1-13-9-16(15-10-14(21)3-4-17(15)23-13)19(26)24-8-5-18-20(11-24,12-25)6-2-7-22-18/h3-4,9-10,18,22,25H,2,5-8,11-12H2,1H3/t18-,20-/m1/s1
• InChIKey: IHDFCQPWVNPJJU-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02317
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7324592
• LogD (pH = 7.4): -0.8356085
• Log P: 1.4700058
• Molar Refractivity: 101.8072 cm^3
• Polarizability: 40.66499 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -3.12
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2