(3aS,6aS)-2-cyclopropanecarbonyl-5-[(pyridin-3-yl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 466522
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C(=O)Nc1cnccc1)C2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O)Nc1cccnc1
• InChI: InChI=1S/C17H20N4O4/c22-14(11-3-4-11)20-7-12-8-21(10-17(12,9-20)15(23)24)16(25)19-13-2-1-5-18-6-13/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,25)(H,23,24)/t12-,17-/m0/s1
• InChIKey: ZRIHQKXZTUAXAC-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6831288
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2821226
• LogD (pH = 7.4): -3.8552887
• Log P: -1.3882054
• Molar Refractivity: 88.5742 cm^3
• Polarizability: 33.51123 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.41
• LOG S: -2.67
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 3