(3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(phenylsulfanyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 568849
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)CCSc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCSc1ccccc1)C(=O)O)C1CCC1
• InChI: InChI=1S/C20H26N2O3S/c23-18(15-5-4-6-15)22-12-16-11-21(13-20(16,14-22)19(24)25)9-10-26-17-7-2-1-3-8-17/h1-3,7-8,15-16H,4-6,9-14H2,(H,24,25)/t16-,20-/m0/s1
• InChIKey: GKECMCRKJVWFDE-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(phenylsulfanyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(phenylsulfanyl)ethyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-[2-(phenylthio)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3010395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6637106
• LogD (pH = 7.4): -0.66579276
• Log P: -0.6622779
• Molar Refractivity: 102.9802 cm^3
• Polarizability: 40.220516 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.51
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6