N-[(1S,3aS,6aS)-octahydropentalen-1-yl]quinoline-6-carboxamide

• ChemBase ID: 402188
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1cc2c(nccc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C18H20N2O/c21-18(20-17-9-6-12-3-1-5-15(12)17)14-7-8-16-13(11-14)4-2-10-19-16/h2,4,7-8,10-12,15,17H,1,3,5-6,9H2,(H,20,21)/t12-,15-,17-/m0/s1
• InChIKey: VTQFYNJVNLFLQX-NUTKFTJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]quinoline-6-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]quinoline-6-carboxamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.182022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1793032
• LogD (pH = 7.4): 3.1925812
• Log P: 3.1927533
• Molar Refractivity: 82.1866 cm^3
• Polarizability: 33.07977 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -4.02
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2