(1R,5R)-N,N-dimethyl-6-[2-(methylamino)pyridine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 558777
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(ncc3)NC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25N5O3S/c1-17-15-8-13(6-7-18-15)16(22)21-10-12-4-5-14(21)11-20(9-12)25(23,24)19(2)3/h6-8,12,14H,4-5,9-11H2,1-3H3,(H,17,18)/t12-,14+/m0/s1
• InChIKey: RILKNJBXNKFZEH-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[2-(methylamino)pyridine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[2-(methylamino)pyridine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[2-(methylamino)isonicotinoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8362222
• LogD (pH = 7.4): -0.749989
• Log P: -0.7487619
• Molar Refractivity: 97.592 cm^3
• Polarizability: 37.263115 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.2
• LOG S: -2.16
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 2