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

• ChemBase ID: 586138
• Molecular Formular: C17H21ClN2O3S
• Molecular Mass: 368.87824
• Monoisotopic Mass: 368.09614122
• SMILES: [C@@]12([C@H](CN(C(=O)c3sc(cc3)Cl)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Clc1ccc(s1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C17H21ClN2O3S/c18-14-6-5-13(24-14)15(21)20-8-11-7-19(12-3-1-2-4-12)9-17(11,10-20)16(22)23/h5-6,11-12H,1-4,7-10H2,(H,22,23)/t11-,17-/m0/s1
• InChIKey: ZCOLUFTUVLXMRQ-GTNSWQLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(5-chlorothiophene-2-carbonyl)-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(5-chlorothiophene-2-carbonyl)-5-cyclopentyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(5-chloro-2-thienyl)carbonyl]-5-cyclopentylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4491332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16830426
• LogD (pH = 7.4): -0.1652134
• Log P: -0.16523792
• Molar Refractivity: 91.8672 cm^3
• Polarizability: 35.821148 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: 2.97
• LOG S: -4.43
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3