(1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 629112
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1oc(cc1)C)C)C=C3)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C24H26N2O5/c1-15-3-8-18(30-15)13-25(2)22(28)20-19-9-11-24(31-19)14-26(23(29)21(20)24)17-6-4-16(5-7-17)10-12-27/h3-9,11,19-21,27H,10,12-14H2,1-2H3/t19-,20?,21?,24-/m0/s1
• InChIKey: ZOQXTVXJJGXNKF-YOTFRABOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (3aR*,6S*)-2-[4-(2-hydroxyethyl)phenyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.106811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95948946
• LogD (pH = 7.4): 0.95948863
• Log P: 0.9594895
• Molar Refractivity: 115.0688 cm^3
• Polarizability: 43.734085 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -2.65
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6