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

• ChemBase ID: 559113
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nnc(o1)C)C)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nnc(o1)C)C)CC
• InChI: InChI=1S/C19H26N4O4/c1-5-12(6-2)23-10-19-8-7-13(27-19)15(16(19)18(23)25)17(24)22(4)9-14-21-20-11(3)26-14/h7-8,12-13,15-16H,5-6,9-10H2,1-4H3/t13-,15?,16?,19-/m0/s1
• InChIKey: BCDWNTXLMZYQFI-FGAHCWIFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.353754
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4834898
• LogD (pH = 7.4): -0.4834897
• Log P: -0.4834897
• Molar Refractivity: 99.0884 cm^3
• Polarizability: 37.439194 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.14
• LOG S: -2.31
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6