benzyl (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase ID: 370206
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)OCc2ccccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)OCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-15-19(22-14-21-15)12-23-9-17-7-8-18(11-23)24(10-17)20(25)26-13-16-5-3-2-4-6-16/h2-6,14,17-18H,7-13H2,1H3,(H,21,22)/t17-,18+/m0/s1
• InChIKey: HOEBDXRQIFIFJA-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC Traditional name: benzyl (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• Synonyms: benzyl (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27642173
• LogD (pH = 7.4): 1.446644
• Log P: 1.8354082
• Molar Refractivity: 100.4034 cm^3
• Polarizability: 38.881107 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -2.42
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5