(3aS,6aS)-2-cyclopentanecarbonyl-5-[(3-methylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 670186
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1c(ccs1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1sccc1C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C19H26N2O3S/c1-13-6-7-25-16(13)10-20-8-15-9-21(12-19(15,11-20)18(23)24)17(22)14-4-2-3-5-14/h6-7,14-15H,2-5,8-12H2,1H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: HDNQPFZPBJCBDJ-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9990973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24673003
• LogD (pH = 7.4): -0.23723075
• Log P: -0.23650864
• Molar Refractivity: 97.0738 cm^3
• Polarizability: 37.614048 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: 2.72
• LOG S: -4.17
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4