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

• ChemBase ID: 384224
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(cc1)OC)CN(C2)CC(=O)O)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2[C@](C1)(CN(C2)CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H22N2O5/c1-24-14-4-2-12(3-5-14)6-18-7-13-8-19(9-15(20)21)11-17(13,10-18)16(22)23/h2-5,13H,6-11H2,1H3,(H,20,21)(H,22,23)/t13-,17-/m0/s1
• InChIKey: KTCVHVWXZQKKJS-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2593318
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.962751
• LogD (pH = 7.4): -5.0851417
• Log P: -4.9622054
• Molar Refractivity: 86.8181 cm^3
• Polarizability: 33.93119 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.4
• LOG S: -4.9
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6