(1R,5R)-3-methanesulfonyl-6-[(8-methoxy-2H-chromen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 833704
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC3=Cc4c(OC3)c(OC)ccc4)C[C@H](C1)CC2)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C19H26N2O4S/c1-24-18-5-3-4-16-8-15(13-25-19(16)18)10-20-9-14-6-7-17(20)12-21(11-14)26(2,22)23/h3-5,8,14,17H,6-7,9-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: ROTQBOXHCHYJLQ-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-methanesulfonyl-6-[(8-methoxy-2H-chromen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-methanesulfonyl-6-[(8-methoxy-2H-chromen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.90540457
• LogD (pH = 7.4): 0.60355735
• Log P: 0.8295218
• Molar Refractivity: 101.3848 cm^3
• Polarizability: 40.118702 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.86
• LOG S: -3.39
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3