(3aS,6aS)-2-acetyl-5-[(benzylcarbamoyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 865147
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C)CN(C2)CC(=O)NCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C18H23N3O4/c1-13(22)21-9-15-8-20(11-18(15,12-21)17(24)25)10-16(23)19-7-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,19,23)(H,24,25)/t15-,18-/m0/s1
• InChIKey: PDHIGWNQAHJOLM-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-acetyl-5-[(benzylcarbamoyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-acetyl-5-[(benzylcarbamoyl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-acetyl-5-[2-(benzylamino)-2-oxoethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1663334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.426214
• LogD (pH = 7.4): -3.505026
• Log P: -3.427588
• Molar Refractivity: 91.345 cm^3
• Polarizability: 35.464657 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.68
• LOG S: -2.3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5