N-[(1S,3aS,6aS)-octahydropentalen-1-yl]isoquinoline-5-carboxamide

• ChemBase ID: 698943
• 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)c1c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C18H20N2O/c21-18(20-17-8-7-12-3-1-5-15(12)17)16-6-2-4-13-11-19-10-9-14(13)16/h2,4,6,9-12,15,17H,1,3,5,7-8H2,(H,20,21)/t12-,15-,17-/m0/s1
• InChIKey: LXJOWZRBQXWKGH-NUTKFTJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]isoquinoline-5-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]isoquinoline-5-carboxamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]isoquinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.454363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7915337
• LogD (pH = 7.4): 2.8067052
• Log P: 2.8069031
• Molar Refractivity: 82.5586 cm^3
• Polarizability: 33.077385 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: 3.08
• LOG S: -3.88
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2