(3aR,6aR)-2-methanesulfonyl-5-(3-methylbutyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 831660
• Molecular Formular: C13H24N2O4S
• Molecular Mass: 304.40566
• Monoisotopic Mass: 304.14567826
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CCC(C)C)C(=O)O
• Canonical SMILES: CC(CCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)C
• InChI: InChI=1S/C13H24N2O4S/c1-10(2)4-5-14-6-11-7-15(20(3,18)19)9-13(11,8-14)12(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)/t11-,13-/m1/s1
• InChIKey: KTQUOGUOBFJULO-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-methanesulfonyl-5-(3-methylbutyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-methanesulfonyl-5-(3-methylbutyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(3-methylbutyl)-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2299402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9525497
• LogD (pH = 7.4): -2.9527361
• Log P: -2.9512887
• Molar Refractivity: 75.9521 cm^3
• Polarizability: 30.642635 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -3.86
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4