2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-3-ol

• ChemBase ID: 766569
• Molecular Formular: C14H19N3O4S
• Molecular Mass: 325.38336
• Monoisotopic Mass: 325.1096271
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3ncccc3O)C[C@H](C1)CC2)C
• Canonical SMILES: Oc1cccnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C14H19N3O4S/c1-22(20,21)16-7-10-4-5-11(9-16)17(8-10)14(19)13-12(18)3-2-6-15-13/h2-3,6,10-11,18H,4-5,7-9H2,1H3/t10-,11+/m0/s1
• InChIKey: FCTFTFGUGDZQRU-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-3-ol
• Synonyms: 2-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5189095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.079102784
• LogD (pH = 7.4): -0.3133654
• Log P: -0.0750103
• Molar Refractivity: 80.1255 cm^3
• Polarizability: 31.575422 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -1.92
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 1