4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 375166
• Molecular Formular: C13H20N4O3S2
• Molecular Mass: 344.4529
• Monoisotopic Mass: 344.09768252
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O3S2/c1-14-13-15-11(8-21-13)12(18)17-6-9-3-4-10(17)7-16(5-9)22(2,19)20/h8-10H,3-7H2,1-2H3,(H,14,15)/t9-,10+/m0/s1
• InChIKey: ASNUFJAXMKFHMI-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methyl-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.38795173
• Log P: -0.38795164
• Molar Refractivity: 85.177 cm^3
• Polarizability: 32.67751 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.207405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38795942

供应商提供(Chembridge)

• Log P: -1.0
• LOG S: -2.17
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1