1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-one

• ChemBase ID: 778809
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1(c(nc2c1cccc2)C(C)C)CC(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Cn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C19H26N4O/c1-13(2)19-21-16-5-3-4-6-17(16)22(19)12-18(24)23-14-7-8-15(23)11-20-10-9-14/h3-6,13-15,20H,7-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: COYNCVGOWDESMQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2-isopropyl-1,3-benzodiazol-1-yl)ethanone
• Synonyms: 1-{2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoethyl}-2-isopropyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3896046
• LogD (pH = 7.4): 0.6757144
• Log P: 2.0175228
• Molar Refractivity: 93.7097 cm^3
• Polarizability: 37.95362 Å^3
• Polar Surface Area: 50.16 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: 2.3
• LOG S: -3.54
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3