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

• ChemBase ID: 694791
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C(=O)c2c(OCCOCC)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCOCCOc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCC
• InChI: InChI=1S/C21H32N2O3/c1-3-11-22-14-17-9-10-18(22)16-23(15-17)21(24)19-7-5-6-8-20(19)26-13-12-25-4-2/h5-8,17-18H,3-4,9-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: CWRZXULHWDQCMY-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.37603033
• LogD (pH = 7.4): 1.2944348
• Log P: 2.7199354
• Molar Refractivity: 104.3292 cm^3
• Polarizability: 40.37964 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.68
• LOG S: -4.12
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8