(1S,5R)-3-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 864679
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3nc4c([nH]3)ccc(c4C)C)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H26N4O2/c1-12-4-7-16-19(13(12)2)22-17(21-16)8-9-18(25)24-10-14-5-6-15(11-24)23(3)20(14)26/h4,7,14-15H,5-6,8-11H2,1-3H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: QETJTPKMRNUTFG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.600058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9747684
• LogD (pH = 7.4): 1.6105025
• Log P: 1.6323535
• Molar Refractivity: 99.5452 cm^3
• Polarizability: 39.383713 Å^3
• Polar Surface Area: 69.3 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: 1.95
• LOG S: -3.45
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3