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

• ChemBase ID: 538807
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(cc1)C(C)C)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccc(cc1)C(C)C)CC1CCC1
• InChI: InChI=1S/C22H30N2O3/c1-15(2)17-6-8-18(9-7-17)20(25)24-12-19-11-23(10-16-4-3-5-16)13-22(19,14-24)21(26)27/h6-9,15-16,19H,3-5,10-14H2,1-2H3,(H,26,27)/t19-,22-/m1/s1
• InChIKey: SAGSWMHJCLZYID-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2427528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2654913
• LogD (pH = 7.4): 0.26702392
• Log P: 0.26724824
• Molar Refractivity: 105.3332 cm^3
• Polarizability: 40.55791 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.56
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5