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

• ChemBase ID: 406810
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)CCc1nc(ccc1)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)CCc1cccc(n1)C)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c1-12-4-3-5-15(18-12)6-7-19-8-14-9-20(13(2)21)11-17(14,10-19)16(22)23/h3-5,14H,6-11H2,1-2H3,(H,22,23)/t14-,17-/m1/s1
• InChIKey: UZKLQBFAEIQYPL-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0896394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1343808
• LogD (pH = 7.4): -3.105145
• Log P: -3.1026967
• Molar Refractivity: 85.1533 cm^3
• Polarizability: 33.189163 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -0.66
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4