(1R,5R)-3-methanesulfonyl-6-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 685686
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(c(n4cccc4)cc3)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccc(c(c1)C)n1cccc1
• InChI: InChI=1S/C20H25N3O3S/c1-15-11-17(6-8-19(15)21-9-3-4-10-21)20(24)23-13-16-5-7-18(23)14-22(12-16)27(2,25)26/h3-4,6,8-11,16,18H,5,7,12-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: YDYJOQVRJBELKR-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-methanesulfonyl-6-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-methanesulfonyl-6-[3-methyl-4-(pyrrol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8853168
• LogD (pH = 7.4): 1.8853171
• Log P: 1.8853171
• Molar Refractivity: 115.4671 cm^3
• Polarizability: 41.493404 Å^3
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -3.7
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 2