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

• ChemBase ID: 639981
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)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)OCO2)C
• InChI: InChI=1S/C20H24N2O4/c1-13(2)7-8-22-16-5-3-15(20(22)24)10-21(11-16)19(23)14-4-6-17-18(9-14)26-12-25-17/h4,6-7,9,15-16H,3,5,8,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: BXCWFIPOPKSTLV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0133872
• LogD (pH = 7.4): 2.0133874
• Log P: 2.0133874
• Molar Refractivity: 97.3596 cm^3
• Polarizability: 37.256104 Å^3
• Polar Surface Area: 59.08 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: 1.5
• LOG S: -3.08
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3