(3aS,6aS)-2-(1H-imidazole-2-carbonyl)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 455313
• Molecular Formular: C15H16N6O3
• Molecular Mass: 328.32594
• Monoisotopic Mass: 328.1283884
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ncc[nH]1)CN(C2)c1ncccn1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O)c1[nH]ccn1
• InChI: InChI=1S/C15H16N6O3/c22-12(11-16-4-5-17-11)20-6-10-7-21(14-18-2-1-3-19-14)9-15(10,8-20)13(23)24/h1-5,10H,6-9H2,(H,16,17)(H,23,24)/t10-,15-/m1/s1
• InChIKey: UJCLOAXICIRFIV-MEBBXXQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3134253
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.538673
• LogD (pH = 7.4): -3.9352617
• Log P: -1.3327209
• Molar Refractivity: 84.1402 cm^3
• Polarizability: 31.027437 Å^3
• Polar Surface Area: 115.31 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: -0.4
• LOG S: -2.56
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 3