(3aR,6aR)-2-acetyl-5-(6-carbamoylpyrazin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 431342
• Molecular Formular: C14H17N5O4
• Molecular Mass: 319.31588
• Monoisotopic Mass: 319.12805405
• SMILES: [C@@]12([C@H](CN(C1)c1nc(C(=O)N)cnc1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)c1cncc(n1)C(=O)N)C(=O)O
• InChI: InChI=1S/C14H17N5O4/c1-8(20)18-4-9-5-19(7-14(9,6-18)13(22)23)11-3-16-2-10(17-11)12(15)21/h2-3,9H,4-7H2,1H3,(H2,15,21)(H,22,23)/t9-,14-/m0/s1
• InChIKey: DFWCLTHWAMKCQD-XPTSAGLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-(6-carbamoylpyrazin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-(6-carbamoylpyrazin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-[6-(aminocarbonyl)pyrazin-2-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5456467
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.987262
• LogD (pH = 7.4): -5.4006443
• Log P: -2.0393455
• Molar Refractivity: 79.1335 cm^3
• Polarizability: 29.558031 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.72
• LOG S: -2.22
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 3