{[(1R,5S,6S)-3-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase ID: 669596
• Molecular Formular: C13H17ClN4O2S2
• Molecular Mass: 360.88268
• Monoisotopic Mass: 360.04814548
• SMILES: c1(S(=O)(=O)N2C[C@@H]3[C@@H]([C@H]3CN(C)C)C2)n2c(nc1Cl)scc2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)S(=O)(=O)c1c(Cl)nc2n1ccs2)C
• InChI: InChI=1S/C13H17ClN4O2S2/c1-16(2)5-8-9-6-17(7-10(8)9)22(19,20)12-11(14)15-13-18(12)3-4-21-13/h3-4,8-10H,5-7H2,1-2H3/t8-,9-,10+
• InChIKey: KYEJTKHHMYBAOG-OWUUHHOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,5S,6S)-3-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC Traditional name: {[(1R,5S,6S)-3-{6-chloroimidazo[2,1-b][1,3]thiazol-5-ylsulfonyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• Synonyms: ({(1R*,5S*,6r)-3-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl]-3-azabicyclo[3.1.0]hex-6-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7654858
• LogD (pH = 7.4): -1.4959977
• Log P: 0.6246358
• Molar Refractivity: 98.7912 cm^3
• Polarizability: 34.179356 Å^3
• Polar Surface Area: 57.92 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: 2.19
• LOG S: -2.69
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 3