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

• ChemBase ID: 858678
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H26N6O/c1-14-19(22-13-21-14)12-25-8-15-2-3-16(10-25)26(9-15)11-17-4-5-20(27-17)18-6-7-23-24-18/h4-7,13,15-16H,2-3,8-12H2,1H3,(H,21,22)(H,23,24)/t15-,16+/m0/s1
• InChIKey: PJYHAZFCIWUKAT-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.149709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6956215
• LogD (pH = 7.4): -0.19893515
• Log P: 1.3067302
• Molar Refractivity: 105.2286 cm^3
• Polarizability: 41.30516 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.97
• LOG S: -1.69
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 5