N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 460295
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C18H26N2O2/c21-18(19-16-8-6-13-4-3-5-15(13)16)17-9-7-14(22-17)12-20-10-1-2-11-20/h7,9,13,15-16H,1-6,8,10-12H2,(H,19,21)/t13-,15-,16-/m0/s1
• InChIKey: JOCFHVSNBISLDQ-BPUTZDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.009460331
• LogD (pH = 7.4): 1.7408683
• Log P: 2.3625407
• Molar Refractivity: 86.6174 cm^3
• Polarizability: 33.309826 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.6
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4