(1R,7S)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(2-ethylbutyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 675529
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: C12C(C(=O)N(Cc3n(ccn3)CC)C)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nccn1CC)C)CC
• InChI: InChI=1S/C22H32N4O3/c1-5-15(6-2)12-26-14-22-9-8-16(29-22)18(19(22)21(26)28)20(27)24(4)13-17-23-10-11-25(17)7-3/h8-11,15-16,18-19H,5-7,12-14H2,1-4H3/t16-,18?,19?,22-/m0/s1
• InChIKey: HUGFEEXUDUMCDD-PJJFEIACSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.374191
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65460646
• LogD (pH = 7.4): 1.1723654
• Log P: 1.1890326
• Molar Refractivity: 111.053 cm^3
• Polarizability: 42.750782 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.3
• LOG S: -2.99
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8