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

• ChemBase ID: 348468
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: [C@]12([C@@H](CN(C(=O)NC(C)C)C1)CN(C2)c1ncccc1)C(=O)O
• Canonical SMILES: CC(NC(=O)N1C[C@@H]2[C@](C1)(CN(C2)c1ccccn1)C(=O)O)C
• InChI: InChI=1S/C16H22N4O3/c1-11(2)18-15(23)20-8-12-7-19(13-5-3-4-6-17-13)9-16(12,10-20)14(21)22/h3-6,11-12H,7-10H2,1-2H3,(H,18,23)(H,21,22)/t12-,16-/m1/s1
• InChIKey: SKKPKOUJYHBLTD-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(propan-2-yl)carbamoyl]-5-(pyridin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(isopropylcarbamoyl)-5-(pyridin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(isopropylamino)carbonyl]-5-(2-pyridinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.149571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0495018
• LogD (pH = 7.4): -1.9670107
• Log P: -1.006974
• Molar Refractivity: 85.3248 cm^3
• Polarizability: 32.28286 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.2
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 3