(1S,6R)-3-(ethanesulfonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 673958
• Molecular Formular: C9H18N2O2S
• Molecular Mass: 218.31642
• Monoisotopic Mass: 218.10889883
• SMILES: S(=O)(=O)(N1C[C@H]2N[C@@H](CC1)CC2)CC
• Canonical SMILES: CCS(=O)(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C9H18N2O2S/c1-2-14(12,13)11-6-5-8-3-4-9(7-11)10-8/h8-10H,2-7H2,1H3/t8-,9+/m1/s1
• InChIKey: BMUVDCHKMBHVBW-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-(ethanesulfonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-(ethanesulfonyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-(ethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.749701
• LogD (pH = 7.4): -3.0647867
• Log P: -0.5295372
• Molar Refractivity: 55.2349 cm^3
• Polarizability: 22.71299 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.28
• LOG S: -1.33
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1