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

• ChemBase ID: 735191
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)n1cncc1)N(C)C
• InChI: InChI=1S/C20H25N5O2/c1-22(2)20(27)24-11-15-3-6-18(13-24)25(12-15)19(26)16-4-7-17(8-5-16)23-10-9-21-14-23/h4-5,7-10,14-15,18H,3,6,11-13H2,1-2H3/t15-,18+/m0/s1
• InChIKey: CAQZGKLOPSXHOE-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31697074
• LogD (pH = 7.4): 0.75976056
• Log P: 0.7923094
• Molar Refractivity: 113.491 cm^3
• Polarizability: 39.55258 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.76
• LOG S: -2.53
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 2