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

• ChemBase ID: 817550
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1sccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccs1)C(=O)O)C1CCC1
• InChI: InChI=1S/C17H22N2O3S/c20-15(12-3-1-4-12)19-8-13-7-18(9-14-5-2-6-23-14)10-17(13,11-19)16(21)22/h2,5-6,12-13H,1,3-4,7-11H2,(H,21,22)/t13-,17-/m0/s1
• InChIKey: NYUOYARNQAKQOP-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8305824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2001476
• LogD (pH = 7.4): -1.1962786
• Log P: -1.1941943
• Molar Refractivity: 87.4316 cm^3
• Polarizability: 34.028843 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