N,N-dimethyl-5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide

• ChemBase ID: 496097
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: c1(C(=O)N(C)C)oc(CN2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-21(2)20(24)19-6-5-18(26-19)14-23-12-15-3-4-17(23)13-22(11-15)16-7-9-25-10-8-16/h5-6,15-17H,3-4,7-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QCMFDHUDMCDENL-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide
• Synonyms: N,N-dimethyl-5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8880198
• LogD (pH = 7.4): -0.77595496
• Log P: 0.5712746
• Molar Refractivity: 102.0879 cm^3
• Polarizability: 39.220448 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.13
• LOG S: -3.65
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 4