1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-1H-indole-3-carboxamide

• ChemBase ID: 866261
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(cn(c2c1cccc2)CC(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1)C(=O)N
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Cn1cc(c2c1cccc2)C(=O)N
• InChI: InChI=1S/C19H21N3O3/c20-19(24)14-9-21(15-4-2-1-3-11(14)15)10-18(23)22-7-12-13(8-22)17-6-5-16(12)25-17/h1-4,9,12-13,16-17H,5-8,10H2,(H2,20,24)/t12-,13+,16+,17-
• InChIKey: OTDLYVLJQVIRPW-GANFFNEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-1H-indole-3-carboxamide
• IUPAC Traditional name: 1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}indole-3-carboxamide
• Synonyms: 1-{2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29725134
• LogD (pH = 7.4): 0.29725152
• Log P: 0.29725152
• Molar Refractivity: 92.3351 cm^3
• Polarizability: 36.500004 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.713106

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.43
• LOG S: -2.04
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 3