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

• ChemBase ID: 696646
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C)CN(C2)Cc1nc(sc1)NC)C(=O)O
• Canonical SMILES: CNc1scc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C14H20N4O3S/c1-9(19)18-4-10-3-17(7-14(10,8-18)12(20)21)5-11-6-22-13(15-2)16-11/h6,10H,3-5,7-8H2,1-2H3,(H,15,16)(H,20,21)/t10-,14-/m0/s1
• InChIKey: GKGFIVTVVWIHRT-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4124773
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4042306
• LogD (pH = 7.4): -3.5149124
• Log P: -3.405949
• Molar Refractivity: 82.8948 cm^3
• Polarizability: 31.402882 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.55
• LOG S: -2.41
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4