(1S,5R)-6-(ethanesulfonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 473911
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)CC
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C18H28N2O2S/c1-2-23(21,22)20-14-17-10-11-18(20)15-19(13-17)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3/t17-,18+/m0/s1
• InChIKey: FALVFPRIAZTDHN-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(ethanesulfonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(ethanesulfonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(ethylsulfonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.69242984
• LogD (pH = 7.4): 1.0272944
• Log P: 2.2960086
• Molar Refractivity: 94.5728 cm^3
• Polarizability: 37.727375 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -3.69
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5