(1R,5R)-N,N-dimethyl-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 341154
• Molecular Formular: C16H24N4O3S2
• Molecular Mass: 384.51676
• Monoisotopic Mass: 384.12898265
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(nccc3)SC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24N4O3S2/c1-18(2)25(22,23)19-9-12-6-7-13(11-19)20(10-12)16(21)14-5-4-8-17-15(14)24-3/h4-5,8,12-13H,6-7,9-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: MAJUGXSBJJMXSE-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-{[2-(methylthio)pyridin-3-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.40640098
• LogD (pH = 7.4): 0.4066736
• Log P: 0.4066771
• Molar Refractivity: 100.1571 cm^3
• Polarizability: 39.17497 Å^3
• Polar Surface Area: 73.82 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: -0.61
• LOG S: -2.79
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2