(1R,2S,6R,7S)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 359628
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)c2cc(no2)CC(C)C)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C18H26N2O2/c1-11(2)7-14-8-17(22-19-14)18(21)20-9-15-12-3-4-13(6-5-12)16(15)10-20/h8,11-13,15-16H,3-7,9-10H2,1-2H3/t12-,13+,15-,16+
• InChIKey: VFFPTFQZXTWICB-SDSIWUNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7907445
• LogD (pH = 7.4): 2.7907453
• Log P: 2.7907455
• Molar Refractivity: 85.7963 cm^3
• Polarizability: 32.677113 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -3.43
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3