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

• ChemBase ID: 729772
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: [C@@]12([C@H](CN(C(=O)c3sc(cc3)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H24N2O3S/c1-12-6-7-15(24-12)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-/m0/s1
• InChIKey: XYRXWPGCNFPYFZ-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7221138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2952339
• LogD (pH = 7.4): -0.28941044
• Log P: -0.28949004
• Molar Refractivity: 92.9588 cm^3
• Polarizability: 35.591717 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