(1S,5R)-6-methyl-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 716039
• Molecular Formular: C16H19N3O3S2
• Molecular Mass: 365.47036
• Monoisotopic Mass: 365.08678348
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)ccc(c2)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H19N3O3S2/c1-10-17-14-6-5-13(7-15(14)23-10)24(21,22)19-8-11-3-4-12(9-19)18(2)16(11)20/h5-7,11-12H,3-4,8-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: FNQHIXJXPMYMSZ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-methyl-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-methyl-3-(2-methyl-1,3-benzothiazol-6-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-methyl-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0472789
• LogD (pH = 7.4): 1.0475852
• Log P: 1.0475892
• Molar Refractivity: 91.0654 cm^3
• Polarizability: 37.183495 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -3.15
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 1