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

• ChemBase ID: 483927
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)CC(=O)NCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C21H29N3O4/c25-19(22-10-16-4-2-1-3-5-16)13-23-11-17-12-24(18-6-8-28-9-7-18)15-21(17,14-23)20(26)27/h1-5,17-18H,6-15H2,(H,22,25)(H,26,27)/t17-,21-/m0/s1
• InChIKey: MQKVWIUESFHXKI-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5725698
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.808246
• LogD (pH = 7.4): -2.763459
• Log P: -2.7056966
• Molar Refractivity: 105.5493 cm^3
• Polarizability: 41.244884 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.13
• LOG S: -4.7
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6