(3aR,6aR)-2-methanesulfonyl-5-(1,3-thiazol-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 463347
• Molecular Formular: C12H17N3O4S2
• Molecular Mass: 331.41108
• Monoisotopic Mass: 331.06604804
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nccs1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1nccs1
• InChI: InChI=1S/C12H17N3O4S2/c1-21(18,19)15-5-9-4-14(6-10-13-2-3-20-10)7-12(9,8-15)11(16)17/h2-3,9H,4-8H2,1H3,(H,16,17)/t9-,12-/m1/s1
• InChIKey: DJHAPOLUVXZNTO-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0358272
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0572176
• LogD (pH = 7.4): -4.3625474
• Log P: -4.0552254
• Molar Refractivity: 76.6779 cm^3
• Polarizability: 30.765066 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.9
• LOG S: -4.46
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3