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

• ChemBase ID: 526186
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(ccs3)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1sccc1C)C1CCCC1
• InChI: InChI=1S/C18H24N2O3S/c1-12-6-7-24-15(12)16(21)20-9-13-8-19(14-4-2-3-5-14)10-18(13,11-20)17(22)23/h6-7,13-14H,2-5,8-11H2,1H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: HDFBHERAHIERHU-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7374177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4278838
• LogD (pH = 7.4): -0.4218512
• Log P: -0.4219351
• Molar Refractivity: 92.9437 cm^3
• Polarizability: 35.588108 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: 2.59
• LOG S: -3.95
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3