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

• ChemBase ID: 464605
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc(c(cc1)C)C)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H28N2O3/c1-14-6-7-17(8-15(14)2)19(24)23-11-18-10-22(9-16-4-3-5-16)12-21(18,13-23)20(25)26/h6-8,16,18H,3-5,9-13H2,1-2H3,(H,25,26)/t18-,21-/m1/s1
• InChIKey: BNMVQKIPBGZBQZ-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3223493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04694294
• LogD (pH = 7.4): 0.048872467
• Log P: 0.049086966
• Molar Refractivity: 101.2248 cm^3
• Polarizability: 38.643707 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -4.1
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4