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

• ChemBase ID: 520440
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cnc(cc3)N)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N5O3S/c1-18(2)24(22,23)19-8-11-3-5-13(10-19)20(9-11)15(21)12-4-6-14(16)17-7-12/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H2,16,17)/t11-,13+/m0/s1
• InChIKey: HEGSCDVTIUTPFD-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(6-aminopyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-(6-aminopyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-[(6-amino-3-pyridinyl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2347006
• LogD (pH = 7.4): -1.0533962
• Log P: -1.050466
• Molar Refractivity: 92.0986 cm^3
• Polarizability: 35.432743 Å^3
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.38
• LOG S: -1.91
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 1