N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase ID: 856503
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C18H26N2O3/c21-18(19-17-5-4-13-2-1-3-16(13)17)14-10-15(23-12-14)11-20-6-8-22-9-7-20/h10,12-13,16-17H,1-9,11H2,(H,19,21)/t13-,16-,17-/m0/s1
• InChIKey: ULBRHIWWJPTAEZ-JQFCIGGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• Synonyms: 5-(morpholin-4-ylmethyl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4872285
• LogD (pH = 7.4): 1.8120348
• Log P: 1.8182417
• Molar Refractivity: 88.2734 cm^3
• Polarizability: 34.01311 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -2.94
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4