(1S,5R)-6-(benzenesulfonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 492898
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C19H21N3O3S/c23-19(18-8-4-5-11-20-18)21-12-15-9-10-16(14-21)22(13-15)26(24,25)17-6-2-1-3-7-17/h1-8,11,15-16H,9-10,12-14H2/t15-,16+/m0/s1
• InChIKey: UBAQGTYEFKDJHM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(benzenesulfonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(benzenesulfonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(phenylsulfonyl)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6930656
• LogD (pH = 7.4): 1.6930809
• Log P: 1.6930811
• Molar Refractivity: 98.2936 cm^3
• Polarizability: 38.58869 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.18
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2