(3aS,6aS)-2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 670788
• Molecular Formular: C12H17ClN4O4S
• Molecular Mass: 348.80578
• Monoisotopic Mass: 348.06590372
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C[C@@]2([C@H](C1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H17ClN4O4S/c1-7-9(10(13)16(2)15-7)22(20,21)17-4-8-3-14-5-12(8,6-17)11(18)19/h8,14H,3-6H2,1-2H3,(H,18,19)/t8-,12-/m0/s1
• InChIKey: BRNVCSQNTAPVHG-UFBFGSQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.551254
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6931655
• LogD (pH = 7.4): -3.6928372
• Log P: -3.6927981
• Molar Refractivity: 90.685 cm^3
• Polarizability: 31.603226 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.49
• LOG S: -2.54
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2