(2S)-2-hydroxy-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-phenylpropan-1-one

• ChemBase ID: 726958
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: N1(C(=O)[C@H](Cc2ccccc2)O)Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C16H19N3O2/c20-15(9-13-5-2-1-3-6-13)16(21)18-7-4-8-19-12-17-10-14(19)11-18/h1-3,5-6,10,12,15,20H,4,7-9,11H2/t15-/m0/s1
• InChIKey: HXGGTJBEWHEXNU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: (2S)-2-hydroxy-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-phenylpropan-1-one
• Synonyms: (2S)-1-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-1-oxo-3-phenylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.078791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.012094461
• LogD (pH = 7.4): 0.4305466
• Log P: 0.46302146
• Molar Refractivity: 80.3124 cm^3
• Polarizability: 30.724325 Å^3
• Polar Surface Area: 58.36 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: 0.73
• LOG S: -1.91
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3