(3aS,6aS)-2-cyclopentanecarbonyl-5-[(4-methylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 681059
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C21H28N2O3/c1-15-6-8-16(9-7-15)10-22-11-18-12-23(14-21(18,13-22)20(25)26)19(24)17-4-2-3-5-17/h6-9,17-18H,2-5,10-14H2,1H3,(H,25,26)/t18-,21-/m0/s1
• InChIKey: GHRVGKPUXPRROU-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.453619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15239488
• LogD (pH = 7.4): -0.15227735
• Log P: -0.15027781
• Molar Refractivity: 100.1839 cm^3
• Polarizability: 38.93349 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: 3.04
• LOG S: -4.39
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4