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

• ChemBase ID: 638973
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1cscc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccsc1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H24N2O3S/c21-16(14-3-1-2-4-14)20-9-15-8-19(7-13-5-6-24-10-13)11-18(15,12-20)17(22)23/h5-6,10,14-15H,1-4,7-9,11-12H2,(H,22,23)/t15-,18-/m0/s1
• InChIKey: XHNCHTIQGBSIIS-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8989036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88658506
• LogD (pH = 7.4): -0.88408226
• Log P: -0.8804219
• Molar Refractivity: 92.2485 cm^3
• Polarizability: 35.858994 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: 2.26
• LOG S: -3.67
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4