N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 675929
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H26N2O2/c22-19(20-8-7-16-12-14-3-4-15(16)11-14)18-6-5-17(23-18)13-21-9-1-2-10-21/h3-6,14-16H,1-2,7-13H2,(H,20,22)/t14-,15+,16-/m1/s1
• InChIKey: TZDNSSMPYJXTHQ-OWCLPIDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -3.72

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.916554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21268968
• LogD (pH = 7.4): 1.5377114
• Log P: 2.1597242
• Molar Refractivity: 92.6188 cm^3
• Polarizability: 34.90806 Å^3
• Polar Surface Area: 45.48 Å^2