3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 701304
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: N1(C(=O)CCc2n[nH]c(c2C)C)[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)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H30N6O/c1-13-14(2)23-24-18(13)6-7-20(27)26-9-16-4-5-17(26)10-25(8-16)11-19-15(3)21-12-22-19/h12,16-17H,4-11H2,1-3H3,(H,21,22)(H,23,24)/t16-,17+/m0/s1
• InChIKey: MHVHZPRRTNGANR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7762554
• LogD (pH = 7.4): 0.04805771
• Log P: 0.66163504
• Molar Refractivity: 106.9446 cm^3
• Polarizability: 40.37328 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.95
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5