1-(furan-2-yl)-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione

• ChemBase ID: 771815
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)C(=O)c2occc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1ccco1
• InChI: InChI=1S/C22H26N2O3/c25-21(20-9-5-13-27-20)22(26)24-15-18-10-11-19(24)16-23(14-18)12-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,13,18-19H,4,8,10-12,14-16H2/t18-,19+/m0/s1
• InChIKey: OBXVNKLJLMEAAC-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(furan-2-yl)-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
• Synonyms: 1-(2-furyl)-2-oxo-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36628208
• LogD (pH = 7.4): 2.1389992
• Log P: 3.0660524
• Molar Refractivity: 104.1023 cm^3
• Polarizability: 40.142475 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -3.89
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6