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

• ChemBase ID: 596259
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3cc(c(cc3C)OC)C)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C23H29N3O2/c1-16-11-22(28-3)17(2)10-19(16)14-25-12-18-7-8-20(25)15-26(13-18)23(27)21-6-4-5-9-24-21/h4-6,9-11,18,20H,7-8,12-15H2,1-3H3/t18-,20-/m1/s1
• InChIKey: GLWCORRHNOJTTJ-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(4-methoxy-2,5-dimethylbenzyl)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79847884
• LogD (pH = 7.4): 2.5725517
• Log P: 3.4502666
• Molar Refractivity: 111.4306 cm^3
• Polarizability: 42.708904 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -4.17
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4