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

• ChemBase ID: 520183
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cc4c(OCO4)cc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H28N2O4/c1-15(2)9-10-24-18-6-5-17(22(24)26)12-23(13-18)21(25)8-4-16-3-7-19-20(11-16)28-14-27-19/h3,7,9,11,17-18H,4-6,8,10,12-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: HQDMRJODUIDCNZ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-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): 2.438121
• LogD (pH = 7.4): 2.4381216
• Log P: 2.4381216
• Molar Refractivity: 106.012 cm^3
• Polarizability: 41.142838 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.47
• LOG S: -4.97
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5