N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase ID: 628714
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H30N2O3/c1-21(2)17-4-3-15(19(21)12-17)5-6-22-20(24)16-11-18(26-14-16)13-23-7-9-25-10-8-23/h3,11,14,17,19H,4-10,12-13H2,1-2H3,(H,22,24)/t17-,19-/m0/s1
• InChIKey: XBPHEQTYOHVKOQ-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• Synonyms: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(morpholin-4-ylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.920399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8276772
• LogD (pH = 7.4): 2.1526232
• Log P: 2.1588337
• Molar Refractivity: 103.0319 cm^3
• Polarizability: 39.28408 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.37
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6