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

• ChemBase ID: 767145
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccccc1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C20H26N2O3/c23-18(16-8-4-5-9-16)22-12-17-11-21(10-15-6-2-1-3-7-15)13-20(17,14-22)19(24)25/h1-3,6-7,16-17H,4-5,8-14H2,(H,24,25)/t17-,20-/m1/s1
• InChIKey: VPXHLZLBOLRUAK-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5267665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.666277
• LogD (pH = 7.4): -0.6654108
• Log P: -0.66371953
• Molar Refractivity: 95.1427 cm^3
• Polarizability: 37.170574 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: 2.58
• LOG S: -3.9
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4