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

• ChemBase ID: 755846
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1n3c(=NCC3)sc1)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1csc2=NCCn12)C(=O)O
• InChI: InChI=1S/C17H24N4O3S/c1-2-4-19-7-12-8-20(11-17(12,10-19)15(23)24)14(22)6-13-9-25-16-18-3-5-21(13)16/h9,12H,2-8,10-11H2,1H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: AMFMLTVHCJWNAM-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1134837
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.637179
• LogD (pH = 7.4): -3.0221367
• Log P: -3.0118537
• Molar Refractivity: 97.6233 cm^3
• Polarizability: 37.137577 Å^3
• Polar Surface Area: 76.45 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: 0.78
• LOG S: -2.52
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 5