(3aR,6aR)-2-cyclopentyl-5-(thiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 635631
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1sccc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1cccs1)C1CCCC1
• InChI: InChI=1S/C17H22N2O3S/c20-15(14-6-3-7-23-14)19-9-12-8-18(13-4-1-2-5-13)10-17(12,11-19)16(21)22/h3,6-7,12-13H,1-2,4-5,8-11H2,(H,21,22)/t12-,17-/m1/s1
• InChIKey: FEWOHXFFTFMWJI-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5976474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.939629
• LogD (pH = 7.4): -0.93526214
• Log P: -0.93531203
• Molar Refractivity: 87.9025 cm^3
• Polarizability: 33.837288 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.46
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3