(1S,5R)-3-[4-(1H-imidazol-1-yl)benzoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 464968
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C20H24N4O3/c1-27-11-10-24-18-7-4-16(20(24)26)12-23(13-18)19(25)15-2-5-17(6-3-15)22-9-8-21-14-22/h2-3,5-6,8-9,14,16,18H,4,7,10-13H2,1H3/t16-,18+/m0/s1
• InChIKey: LRNWGFSVWFRSKA-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[4-(1H-imidazol-1-yl)benzoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[4-(imidazol-1-yl)benzoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[4-(1H-imidazol-1-yl)benzoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26975864
• LogD (pH = 7.4): 0.7125482
• Log P: 0.745097
• Molar Refractivity: 111.4664 cm^3
• Polarizability: 39.115376 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.08
• LOG S: -3.13
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5