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

• ChemBase ID: 567086
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC=C(C)C)c(oc(c1)C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-12(2)7-8-21-16-6-5-15(18(21)22)10-20(11-16)19(23)17-9-13(3)24-14(17)4/h7,9,15-16H,5-6,8,10-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: BUGWGYWTVKGTHV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -4.01

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9295219
• LogD (pH = 7.4): 1.9295223
• Log P: 1.9295223
• Molar Refractivity: 94.4055 cm^3
• Polarizability: 35.18439 Å^3
• Polar Surface Area: 53.76 Å^2