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

• ChemBase ID: 603083
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COc3cc4c(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)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H26N2O5/c1-14(2)7-8-23-16-4-3-15(21(23)25)10-22(11-16)20(24)12-26-17-5-6-18-19(9-17)28-13-27-18/h5-7,9,15-16H,3-4,8,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: VHEFYVXOHOWEJD-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.564981
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6761165
• LogD (pH = 7.4): 1.6761167
• Log P: 1.6761167
• Molar Refractivity: 102.6512 cm^3
• Polarizability: 40.006374 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.59
• LOG S: -4.23
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5