(1S,5R)-3-(2-methyl-1,3-benzoxazole-6-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 524231
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)oc(n2)C)C
• InChI: InChI=1S/C21H25N3O3/c1-13(2)8-9-24-17-6-4-16(21(24)26)11-23(12-17)20(25)15-5-7-18-19(10-15)27-14(3)22-18/h5,7-8,10,16-17H,4,6,9,11-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: OEDKISBIBBUHQB-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8598322
• LogD (pH = 7.4): 1.8598384
• Log P: 1.8598384
• Molar Refractivity: 102.6985 cm^3
• Polarizability: 40.030746 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -3.33
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3