(1S,5R)-3-(4-methoxybenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 441137
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCOC)c1ccc(cc1)OC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H24N2O5S/c1-23-10-9-19-14-4-3-13(17(19)20)11-18(12-14)25(21,22)16-7-5-15(24-2)6-8-16/h5-8,13-14H,3-4,9-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: JXJOZCRITRPSGJ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(4-methoxybenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(4-methoxybenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-[(4-methoxyphenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.57965153
• LogD (pH = 7.4): 0.5796517
• Log P: 0.5796517
• Molar Refractivity: 93.0607 cm^3
• Polarizability: 37.050262 Å^3
• Polar Surface Area: 76.15 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: 1.85
• LOG S: -3.47
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5