2-(3-methyl-4-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 599630
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: c1(c(nn(c1)CCO)C)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: OCCn1nc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C19H30N6O/c1-14-17(10-25(22-14)5-6-26)9-24-8-16-3-4-18(24)11-23(7-16)12-19-15(2)20-13-21-19/h10,13,16,18,26H,3-9,11-12H2,1-2H3,(H,20,21)/t16-,18+/m0/s1
• InChIKey: QFAUGDHDAXKSDR-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.036455
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5629032
• LogD (pH = 7.4): -0.9819761
• Log P: -0.14164908
• Molar Refractivity: 114.2958 cm^3
• Polarizability: 39.459255 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.57
• LOG S: -1.63
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 6