(3aS,6aS)-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 570577
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: [C@]12(CN(C(=O)c3sc(nc3)CN3CCCC3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C16H22N4O3S/c21-14(12-6-18-13(24-12)8-19-3-1-2-4-19)20-7-11-5-17-9-16(11,10-20)15(22)23/h6,11,17H,1-5,7-10H2,(H,22,23)/t11-,16-/m0/s1
• InChIKey: YMIFVGXFRFHIIR-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.819206
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1686234
• LogD (pH = 7.4): -3.1680238
• Log P: -3.1193101
• Molar Refractivity: 89.7079 cm^3
• Polarizability: 34.53355 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: 6
• H Donor: 2
• Log P: -1.88
• LOG S: -1.46
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4