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

• ChemBase ID: 792284
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: N1(C(=O)[C@H](Cc2nc[nH]c2)N)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C15H22N4O/c16-14(4-11-5-17-8-18-11)15(20)19-6-12-9-1-2-10(3-9)13(12)7-19/h5,8-10,12-14H,1-4,6-7,16H2,(H,17,18)/t9-,10+,12-,13+,14-/m0/s1
• InChIKey: WGLDKDSFDZFSAV-DKUYFVBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(1H-imidazol-4-yl)propan-1-one
• Synonyms: (2S)-1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-3-(1H-imidazol-4-yl)-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.829094
• LogD (pH = 7.4): -0.7214665
• Log P: -0.14372386
• Molar Refractivity: 75.6869 cm^3
• Polarizability: 29.79269 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.69
• LOG S: -1.79
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3