(3aS,6aS)-2-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 850478
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1nc3n(c1)ccs3)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1cn2c(n1)scc2)C(=O)O
• InChI: InChI=1S/C17H22N4O3S/c1-2-3-19-7-12-8-21(11-17(12,10-19)15(23)24)14(22)6-13-9-20-4-5-25-16(20)18-13/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: BVCGOUYZXHDOTR-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-5-propyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-5-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1743288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1710603
• LogD (pH = 7.4): -2.138411
• Log P: -2.13847
• Molar Refractivity: 105.0058 cm^3
• Polarizability: 35.944527 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -3.93
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 5