(1R,5R)-6-benzyl-3-(2-butoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 666228
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: N1(C(=O)c2c(OCCCC)cccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCCCOc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C25H32N2O2/c1-2-3-15-29-24-12-8-7-11-23(24)25(28)27-18-21-13-14-22(19-27)26(17-21)16-20-9-5-4-6-10-20/h4-12,21-22H,2-3,13-19H2,1H3/t21-,22-/m1/s1
• InChIKey: AVIUWNATFFWANG-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-(2-butoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-(2-butoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-benzyl-3-(2-butoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.5
• LOG S: -5.91
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 117.7507 cm^3
• Polarizability: 45.614597 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8334018
• LogD (pH = 7.4): 3.6031468
• Log P: 4.579145