(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 624471
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(cc1)C)Cc1c(onc1C)C
• Canonical SMILES: Cc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N3O3/c1-12-4-7-17(24-12)10-21-8-15-5-6-16(9-21)22(19(15)23)11-18-13(2)20-25-14(18)3/h4,7,15-16H,5-6,8-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: XIVPUAMMDWKPPZ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(5-methyl-2-furyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7743802
• LogD (pH = 7.4): 0.91371137
• Log P: 1.3520703
• Molar Refractivity: 95.4818 cm^3
• Polarizability: 35.93343 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.68
• LOG S: -3.14
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 4