N,N-dimethyl-2-[(1S,5R)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 592004
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: N1(Cc2n(ccn2)CCC)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C18H31N5O/c1-4-8-22-9-7-19-17(22)13-23-11-15-5-6-16(23)12-21(10-15)14-18(24)20(2)3/h7,9,15-16H,4-6,8,10-14H2,1-3H3/t15-,16+/m0/s1
• InChIKey: YJMBENIAQUDWHT-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(1S,5R)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[(1S,5R)-6-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• Synonyms: N,N-dimethyl-2-{(1S*,5R*)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4675841
• LogD (pH = 7.4): -0.33543354
• Log P: 0.507944
• Molar Refractivity: 96.6235 cm^3
• Polarizability: 37.486423 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.98
• LOG S: -2.47
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6