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

• ChemBase ID: 612909
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: N1(C(=O)[C@H](CC2CCCCC2)N)Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)[C@H](CC1CCCCC1)N
• InChI: InChI=1S/C16H26N4O/c17-15(9-13-5-2-1-3-6-13)16(21)19-7-4-8-20-12-18-10-14(20)11-19/h10,12-13,15H,1-9,11,17H2/t15-/m0/s1
• InChIKey: XSIIMCMVCLBVAD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3259814
• LogD (pH = 7.4): -0.26783004
• Log P: 0.82390356
• Molar Refractivity: 83.0253 cm^3
• Polarizability: 32.35566 Å^3
• Polar Surface Area: 64.15 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: 1.53
• LOG S: -2.62
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3