(1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 844892
• Molecular Formular: C16H26N4O3S2
• Molecular Mass: 386.53264
• Monoisotopic Mass: 386.14463271
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3c(ncs3)C)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)CCc1scnc1C
• InChI: InChI=1S/C16H26N4O3S2/c1-12-15(24-11-17-12)6-7-16(21)20-9-13-4-5-14(20)10-19(8-13)25(22,23)18(2)3/h11,13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: LUAJIHSFBGASCJ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.25132367
• LogD (pH = 7.4): -0.25099295
• Log P: -0.25098872
• Molar Refractivity: 97.632 cm^3
• Polarizability: 38.63807 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: -0.43
• LOG S: -2.96
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3