5-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase ID: 430513
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N(C)C)oc(CN2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-23(2)22(26)21-11-10-20(27-21)16-25-14-18-8-9-19(25)15-24(13-18)12-17-6-4-3-5-7-17/h3-7,10-11,18-19H,8-9,12-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: XTILIHVPCACACF-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.86728644
• LogD (pH = 7.4): 1.2402209
• Log P: 2.3345616
• Molar Refractivity: 108.225 cm^3
• Polarizability: 41.47403 Å^3
• Polar Surface Area: 39.93 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: 1.76
• LOG S: -3.38
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 5