(1S,5R)-3-(1H-1,3-benzodiazole-5-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 457708
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)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)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H22N4O3/c1-25-7-6-22-14-4-2-13(18(22)24)9-21(10-14)17(23)12-3-5-15-16(8-12)20-11-19-15/h3,5,8,11,13-14H,2,4,6-7,9-10H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: UEMNYVTYFFXDKB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1H-1,3-benzodiazole-5-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1H-1,3-benzodiazole-5-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(1H-benzimidazol-5-ylcarbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17346922
• LogD (pH = 7.4): 0.26680067
• Log P: 0.26819065
• Molar Refractivity: 92.4285 cm^3
• Polarizability: 36.3463 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.43
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4