(1R,5R)-6-[(2,4-dimethoxyphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 647374
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3c(cc(cc3)OC)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(OC)ccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-8-6-18(21(10-20)28-2)14-24-12-16-5-7-19(24)15-25(13-16)22(26)17-4-3-9-23-11-17/h3-4,6,8-11,16,19H,5,7,12-15H2,1-2H3/t16-,19-/m1/s1
• InChIKey: FDVHKGZGOPHOEE-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(2,4-dimethoxyphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(2,4-dimethoxyphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2,4-dimethoxybenzyl)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.02060481
• LogD (pH = 7.4): 1.5774602
• Log P: 1.8799021
• Molar Refractivity: 108.1834 cm^3
• Polarizability: 41.691456 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.17
• LOG S: -2.98
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5