(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 598751
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: S(=O)(=O)(N1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)N1CCCC1
• Canonical SMILES: O=S(=O)(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)N1CCCC1
• InChI: InChI=1S/C20H29N3O2S/c24-26(25,22-9-3-4-10-22)23-14-16-7-8-19(23)15-21(13-16)20-11-17-5-1-2-6-18(17)12-20/h1-2,5-6,16,19-20H,3-4,7-15H2/t16-,19+/m0/s1
• InChIKey: QEOJHCMZNLWFDT-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrrolidine-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrrolidin-1-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9427027
• LogD (pH = 7.4): 0.82346666
• Log P: 1.8391935
• Molar Refractivity: 104.1883 cm^3
• Polarizability: 41.400776 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.73
• LOG S: -2.41
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 1