(1R,5R)-3-benzoyl-6-[2-(benzyloxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 672255
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CCOCc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-23(21-9-5-2-6-10-21)25-16-20-11-12-22(17-25)24(15-20)13-14-27-18-19-7-3-1-4-8-19/h1-10,20,22H,11-18H2/t20-,22-/m1/s1
• InChIKey: MOXHLQQXCSSZTR-IFMALSPDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7611952
• LogD (pH = 7.4): 2.5349424
• Log P: 3.3659415
• Molar Refractivity: 108.4574 cm^3
• Polarizability: 41.93837 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -4.13
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6