(2S,4R)-4-amino-1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 572950
• Molecular Formular: C11H14ClN5O3S2
• Molecular Mass: 363.84356
• Monoisotopic Mass: 363.02265901
• SMILES: S(=O)(=O)(c1n2c(nc1Cl)scc2)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1c(Cl)nc2n1ccs2)N
• InChI: InChI=1S/C11H14ClN5O3S2/c1-14-9(18)7-4-6(13)5-17(7)22(19,20)10-8(12)15-11-16(10)2-3-21-11/h2-3,6-7H,4-5,13H2,1H3,(H,14,18)/t6-,7+/m1/s1
• InChIKey: JDUCTZHZQNQJKI-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{6-chloroimidazo[2,1-b][1,3]thiazol-5-ylsulfonyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.6483 cm^3
• Polarizability: 32.561638 Å^3
• Polar Surface Area: 109.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.855393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9159303
• LogD (pH = 7.4): -2.6928926
• Log P: -0.9819624

供应商提供(Chembridge)

• Polar Surface Area: 109.8 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2
• Log P: 0.41
• LOG S: -2.2