3-(1H-1,3-benzodiazol-2-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-1-one

• ChemBase ID: 341225
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C(=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N3O2/c22-18(8-7-17-19-13-3-1-2-4-14(13)20-17)21-9-11-12(10-21)16-6-5-15(11)23-16/h1-4,11-12,15-16H,5-10H2,(H,19,20)/t11-,12+,15+,16-
• InChIKey: LYRBDLHLXVQZBH-CRJCFHLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]propan-1-one
• Synonyms: (1R*,2R*,6S*,7S*)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6466807
• LogD (pH = 7.4): 0.87637395
• Log P: 0.8803755
• Molar Refractivity: 85.4334 cm^3
• Polarizability: 34.61274 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.55
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3