(1R,5R)-6-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 864534
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3nc[nH]c3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c[nH]cn1)N(C)C
• InChI: InChI=1S/C14H23N5O/c1-17(2)14(20)19-7-11-3-4-13(9-19)18(6-11)8-12-5-15-10-16-12/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,15,16)/t11-,13-/m1/s1
• InChIKey: LAYNWOGFYFMDCV-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.908489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7859173
• LogD (pH = 7.4): -0.53080446
• Log P: -0.36444888
• Molar Refractivity: 77.6461 cm^3
• Polarizability: 29.820662 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: -0.01
• LOG S: -2.52