3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-ol

• ChemBase ID: 835951
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)c2c(nccc2)O)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H23N5O2/c1-12-16(21-11-20-12)10-22-7-13-4-5-14(9-22)23(8-13)18(25)15-3-2-6-19-17(15)24/h2-3,6,11,13-14H,4-5,7-10H2,1H3,(H,19,24)(H,20,21)/t13-,14+/m0/s1
• InChIKey: CEIMYRXLYJANST-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-ol
• Synonyms: 3-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.014799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8687173
• LogD (pH = 7.4): 0.77631694
• Log P: 1.0690382
• Molar Refractivity: 94.9752 cm^3
• Polarizability: 35.86657 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.09
• LOG S: -2.07
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 3