(3aS,6aS)-2-benzyl-5-(4-methoxybenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 683798
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(cc1)OC)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H24N2O4/c1-28-19-9-7-17(8-10-19)20(25)24-13-18-12-23(11-16-5-3-2-4-6-16)14-22(18,15-24)21(26)27/h2-10,18H,11-15H2,1H3,(H,26,27)/t18-,22-/m0/s1
• InChIKey: MGDNLDBCUKTJMB-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0466957
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6368892
• LogD (pH = 7.4): -0.6385855
• Log P: -0.6361047
• Molar Refractivity: 105.6752 cm^3
• Polarizability: 40.587788 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -3.24
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5