(1R,4S)-N-ethyl-1,7,7-trimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase ID: 632451
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H29N3O4/c1-7-22(11-13-20-14(26-21-13)10-12(2)3)15(23)19-9-8-18(6,17(19,4)5)25-16(19)24/h12H,7-11H2,1-6H3/t18-,19+/m1/s1
• InChIKey: VXDVDIXUGHQQAB-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-N-ethyl-1,7,7-trimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC Traditional name: (1R,4S)-N-ethyl-1,7,7-trimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• Synonyms: (1R,4S)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0040271
• LogD (pH = 7.4): 3.0040271
• Log P: 3.0040271
• Molar Refractivity: 96.4691 cm^3
• Polarizability: 37.244793 Å^3
• Polar Surface Area: 85.53 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: 2.04
• LOG S: -3.59
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6