(3aR,7aS)-N-(8-chloroquinolin-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 641966
• Molecular Formular: C18H18ClN3O
• Molecular Mass: 327.80802
• Monoisotopic Mass: 327.11383989
• SMILES: N1(C(=O)Nc2c3c(nccc3)c(cc2)Cl)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1ccc(c2c1cccn2)Cl
• InChI: InChI=1S/C18H18ClN3O/c19-15-7-8-16(14-6-3-9-20-17(14)15)21-18(23)22-10-12-4-1-2-5-13(12)11-22/h1-3,6-9,12-13H,4-5,10-11H2,(H,21,23)/t12-,13+
• InChIKey: OEVWRKTZQKTVAK-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-N-(8-chloroquinolin-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,7aS)-N-(8-chloroquinolin-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• Synonyms: (3aR*,7aS*)-N-(8-chloroquinolin-5-yl)-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.657513
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2851448
• LogD (pH = 7.4): 3.2856858
• Log P: 3.285695
• Molar Refractivity: 93.1178 cm^3
• Polarizability: 36.03625 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -3.98
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1