(1S,6R)-3-methyl-9-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 690245
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(=O)Cn2c(ncc2)c2ccccc2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-21-12-16-8-7-15(11-17(21)24)23(16)18(25)13-22-10-9-20-19(22)14-5-3-2-4-6-14/h2-6,9-10,15-16H,7-8,11-13H2,1H3/t15-,16+/m1/s1
• InChIKey: OFQHOVYNDLCSRE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-methyl-9-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3-methyl-9-[2-(2-phenylimidazol-1-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-3-methyl-9-[(2-phenyl-1H-imidazol-1-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3684711
• LogD (pH = 7.4): 0.91214335
• Log P: 0.93082714
• Molar Refractivity: 104.0233 cm^3
• Polarizability: 36.780457 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.87
• LOG S: -2.41
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3