(3aR,6aR)-2-cyclopropanecarbonyl-5-[(2-ethylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 482846
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1c(CC)cccc1)C(=O)O
• Canonical SMILES: CCc1ccccc1CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C20H26N2O3/c1-2-14-5-3-4-6-16(14)9-21-10-17-11-22(18(23)15-7-8-15)13-20(17,12-21)19(24)25/h3-6,15,17H,2,7-13H2,1H3,(H,24,25)/t17-,20-/m1/s1
• InChIKey: QCNARRBVGFIVQT-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5502648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59809756
• LogD (pH = 7.4): -0.5957
• Log P: -0.5948179
• Molar Refractivity: 95.5829 cm^3
• Polarizability: 37.093487 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: 1.15
• LOG S: -2.68
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5