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

• ChemBase ID: 830570
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C19H23N3O3/c1-3-8-22-15-6-4-14(19(22)24)10-21(11-15)18(23)13-5-7-16-17(9-13)25-12(2)20-16/h5,7,9,14-15H,3-4,6,8,10-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: DXKQLBXJZLZOMQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3779165
• LogD (pH = 7.4): 1.3779225
• Log P: 1.3779227
• Molar Refractivity: 92.8529 cm^3
• Polarizability: 36.59428 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: 0.82
• LOG S: -2.39
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3