(1S,5R)-N,N-dimethyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 772119
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncccc1)N(C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H22N4O3S/c1-17(2)23(21,22)18-9-12-6-7-14(11-18)19(15(12)20)10-13-5-3-4-8-16-13/h3-5,8,12,14H,6-7,9-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: VMXQIAXIRIAYDK-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N,N-dimethyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1S,5R)-N,N-dimethyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1S*,5R*)-N,N-dimethyl-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.76833135
• LogD (pH = 7.4): -0.7508847
• Log P: -0.7506573
• Molar Refractivity: 85.9066 cm^3
• Polarizability: 34.47951 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: -1.52
• LOG S: -0.38
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2