(3aR,6aR)-2-(4-acetylbenzoyl)-5-(cyclobutylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 391054
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(C(=O)C)cc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccc(cc1)C(=O)C)CC1CCC1
• InChI: InChI=1S/C21H26N2O4/c1-14(24)16-5-7-17(8-6-16)19(25)23-11-18-10-22(9-15-3-2-4-15)12-21(18,13-23)20(26)27/h5-8,15,18H,2-4,9-13H2,1H3,(H,26,27)/t18-,21-/m1/s1
• InChIKey: TUECODWRJWSRDB-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1036723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4213468
• LogD (pH = 7.4): -1.4203774
• Log P: -1.4201264
• Molar Refractivity: 101.5452 cm^3
• Polarizability: 38.86911 Å^3
• Polar Surface Area: 77.92 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: 1.65
• LOG S: -3.31
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5