(3aS,6aS)-2-(pyrimidin-2-yl)-5-(thiophene-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 793573
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: [C@@]12([C@H](CN(C(=O)c3cscc3)C1)CN(C2)c1ncccn1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O)c1ccsc1
• InChI: InChI=1S/C16H16N4O3S/c21-13(11-2-5-24-8-11)19-6-12-7-20(15-17-3-1-4-18-15)10-16(12,9-19)14(22)23/h1-5,8,12H,6-7,9-10H2,(H,22,23)/t12-,16-/m1/s1
• InChIKey: GCDAYMDKHJIOAG-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(pyrimidin-2-yl)-5-(thiophene-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(pyrimidin-2-yl)-5-(thiophene-3-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-pyrimidin-2-yl-5-(3-thienylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.11576
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5602886
• LogD (pH = 7.4): -2.2051687
• Log P: 0.5633707
• Molar Refractivity: 88.814 cm^3
• Polarizability: 32.844704 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -2.72
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3