(1S,5R)-3-benzyl-6-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 549094
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)oc2c(c1)cccc2C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C24H26N2O2/c1-17-6-5-9-20-12-22(28-23(17)20)24(27)26-15-19-10-11-21(26)16-25(14-19)13-18-7-3-2-4-8-18/h2-9,12,19,21H,10-11,13-16H2,1H3/t19-,21+/m0/s1
• InChIKey: IGAIIUFPTUKOAM-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-[(7-methyl-1-benzofuran-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4516832
• LogD (pH = 7.4): 3.223347
• Log P: 4.005463
• Molar Refractivity: 111.1737 cm^3
• Polarizability: 43.73706 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -4.64
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3