(1R,5R)-N,N-dimethyl-6-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 553079
• Molecular Formular: C16H24N4O3S2
• Molecular Mass: 384.51676
• Monoisotopic Mass: 384.12898265
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CSc3ncccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)CSc1ccccn1
• InChI: InChI=1S/C16H24N4O3S2/c1-18(2)25(22,23)19-9-13-6-7-14(11-19)20(10-13)16(21)12-24-15-5-3-4-8-17-15/h3-5,8,13-14H,6-7,9-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: FELCFOMEWPVPLP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[(pyridin-2-ylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.740686
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.087105006
• LogD (pH = 7.4): -0.08429239
• Log P: -0.0842564
• Molar Refractivity: 99.1331 cm^3
• Polarizability: 39.381657 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.14
• LOG S: -3.19
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3