(1R,5R)-3-[3-(3-methoxyphenyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 450519
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)c2cc(c3cc(OC)ccc3)ccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C22H26N2O2/c1-23-13-16-9-10-20(23)15-24(14-16)22(25)19-7-3-5-17(11-19)18-6-4-8-21(12-18)26-2/h3-8,11-12,16,20H,9-10,13-15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: RGKPXUMGXWSSDT-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-[3-(3-methoxyphenyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-[3-(3-methoxyphenyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-[(3'-methoxy-3-biphenylyl)carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43699998
• LogD (pH = 7.4): 2.2071314
• Log P: 3.177998
• Molar Refractivity: 104.4007 cm^3
• Polarizability: 41.46239 Å^3
• Polar Surface Area: 32.78 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: 2.67
• LOG S: -4.04
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3