(3aS,6aS)-2-(oxan-4-yl)-5-[(phenylcarbamoyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 513612
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)CC(=O)Nc1ccccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c24-18(21-16-4-2-1-3-5-16)12-22-10-15-11-23(17-6-8-27-9-7-17)14-20(15,13-22)19(25)26/h1-5,15,17H,6-14H2,(H,21,24)(H,25,26)/t15-,20-/m0/s1
• InChIKey: LQSMHJGVYKGJNE-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.522942
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2253594
• LogD (pH = 7.4): -2.439643
• Log P: -2.4117637
• Molar Refractivity: 102.4951 cm^3
• Polarizability: 39.399483 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.45
• LOG S: -4.87
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5