(3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(3-methoxyphenyl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 379308
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1cc(OC)ccc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1cccc(c1)OC)C(=O)O
• InChI: InChI=1S/C19H26N2O5/c1-26-16-4-2-3-14(9-16)5-6-17(23)21-11-15-10-20(7-8-22)12-19(15,13-21)18(24)25/h2-4,9,15,22H,5-8,10-13H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: LOQMHWDAFBAWOE-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2049267
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.626713
• LogD (pH = 7.4): -2.6302104
• Log P: -2.6256146
• Molar Refractivity: 96.0073 cm^3
• Polarizability: 37.396812 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.47
• LOG S: -3.1
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 7