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

• ChemBase ID: 565549
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: C12C(C(=O)N(Cc3ncc[nH]3)C)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C19H26N4O3/c1-18(2,3)10-23-11-19-6-5-12(26-19)14(15(19)17(23)25)16(24)22(4)9-13-20-7-8-21-13/h5-8,12,14-15H,9-11H2,1-4H3,(H,20,21)/t12-,14?,15?,19-/m0/s1
• InChIKey: QCJPUFJXIPAFON-QIBHSBDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-(2,2-dimethylpropyl)-N-(1H-imidazol-2-ylmethyl)-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-(2,2-dimethylpropyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (3aR*,6S*)-2-(2,2-dimethylpropyl)-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: 12.607297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5329749
• LogD (pH = 7.4): 0.0726901
• Log P: 0.097412094
• Molar Refractivity: 96.6038 cm^3
• Polarizability: 37.322773 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.66
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5