(1S,5R)-6-(2-methoxyethyl)-3-(5-methyl-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 537492
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(nc2c(o1)ccc(c2)C)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1oc2c(n1)cc(cc2)C
• InChI: InChI=1S/C18H23N3O3/c1-12-3-6-16-15(9-12)19-18(24-16)20-10-13-4-5-14(11-20)21(17(13)22)7-8-23-2/h3,6,9,13-14H,4-5,7-8,10-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: ZRKFQIKKOBVFSB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3362658
• LogD (pH = 7.4): 2.3362749
• Log P: 2.3362749
• Molar Refractivity: 90.2544 cm^3
• Polarizability: 35.581856 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -3.55
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4