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

• ChemBase ID: 512955
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3[nH]ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccc[nH]1
• InChI: InChI=1S/C13H19N3O3S/c1-20(18,19)15-7-10-4-5-11(9-15)16(8-10)13(17)12-3-2-6-14-12/h2-3,6,10-11,14H,4-5,7-9H2,1H3/t10-,11+/m0/s1
• InChIKey: OGRAUUYZWXHQJP-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-methanesulfonyl-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-methanesulfonyl-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(methylsulfonyl)-6-(1H-pyrrol-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5897377
• LogD (pH = 7.4): -0.58973783
• Log P: -0.58973765
• Molar Refractivity: 75.3098 cm^3
• Polarizability: 29.5335 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.2
• LOG S: -1.65
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 1