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

• ChemBase ID: 855830
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1ncc[nH]1)C)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ncc[nH]1)C)CC
• InChI: InChI=1S/C19H26N4O3/c1-4-12(5-2)23-11-19-7-6-13(26-19)15(16(19)18(23)25)17(24)22(3)10-14-20-8-9-21-14/h6-9,12-13,15-16H,4-5,10-11H2,1-3H3,(H,20,21)/t13-,15?,16?,19-/m0/s1
• InChIKey: QLKBUEKAHHROCB-FGAHCWIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-N-(1H-imidazol-2-ylmethyl)-N-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-(1H-imidazol-2-ylmethyl)-N-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-(1H-imidazol-2-ylmethyl)-N-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33685115
• LogD (pH = 7.4): 0.26881385
• Log P: 0.29353583
• Molar Refractivity: 96.6769 cm^3
• Polarizability: 37.322773 Å^3
• Polar Surface Area: 78.53 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: 0.99
• LOG S: -2.69
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6