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

• ChemBase ID: 660754
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(c(OC)ccc3)OC)C[C@H](C1)CC2)C
• Canonical SMILES: COc1c(cccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-22-16-6-4-5-14(17(16)23-2)11-18-9-13-7-8-15(18)12-19(10-13)24(3,20)21/h4-6,13,15H,7-12H2,1-3H3/t13-,15-/m1/s1
• InChIKey: UHGFFGAHKQYLHR-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.90877587
• LogD (pH = 7.4): 0.5470899
• Log P: 0.7384389
• Molar Refractivity: 93.2708 cm^3
• Polarizability: 37.33653 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.75
• LOG S: -2.27
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4