3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase ID: 472488
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4c(nc3)cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C18H21N3O3S/c1-25(23,24)20-10-13-6-7-16(12-20)21(11-13)18(22)15-8-14-4-2-3-5-17(14)19-9-15/h2-5,8-9,13,16H,6-7,10-12H2,1H3/t13-,16+/m0/s1
• InChIKey: YVMWRMFIZLDUIQ-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC Traditional name: 3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• Synonyms: 3-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.56668836
• LogD (pH = 7.4): 0.56801486
• Log P: 0.5680318
• Molar Refractivity: 94.5948 cm^3
• Polarizability: 38.36385 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.19
• LOG S: -2.84
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 1