(3aR,6aS)-5-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 788014
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1scc(c1)CN(C)C)C(=O)O
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)C
• InChI: InChI=1S/C15H21N3O3S/c1-17(2)4-10-3-11(22-7-10)5-18-6-12-13(19)16-8-15(12,9-18)14(20)21/h3,7,12H,4-6,8-9H2,1-2H3,(H,16,19)(H,20,21)/t12-,15+/m0/s1
• InChIKey: RBKXQUMEFVXOPG-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.451495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.130734
• LogD (pH = 7.4): -3.3568242
• Log P: -2.7230597
• Molar Refractivity: 84.4794 cm^3
• Polarizability: 32.607346 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.39
• LOG S: -2.54
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5