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

• ChemBase ID: 464179
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1cscc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccsc1)C(=O)O)C1CCC1
• InChI: InChI=1S/C17H22N2O3S/c20-15(13-2-1-3-13)19-8-14-7-18(6-12-4-5-23-9-12)10-17(14,11-19)16(21)22/h4-5,9,13-14H,1-3,6-8,10-11H2,(H,21,22)/t14-,17-/m0/s1
• InChIKey: XSQMFRAQELMJJE-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8492084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3307903
• LogD (pH = 7.4): -1.3292289
• Log P: -1.3255508
• Molar Refractivity: 87.6475 cm^3
• Polarizability: 34.026295 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: 1.7
• LOG S: -3.09
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4