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

• ChemBase ID: 328550
• Molecular Formular: C14H19ClN2O5S
• Molecular Mass: 362.82906
• Monoisotopic Mass: 362.0703204
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1oc(cc1)Cl)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(o1)Cl)C(=O)O
• InChI: InChI=1S/C14H19ClN2O5S/c1-2-23(20,21)17-6-10-5-16(7-11-3-4-12(15)22-11)8-14(10,9-17)13(18)19/h3-4,10H,2,5-9H2,1H3,(H,18,19)/t10-,14-/m0/s1
• InChIKey: XVOMLAZOJMSXEG-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(5-chlorofuran-2-yl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(5-chlorofuran-2-yl)methyl]-5-(ethanesulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(5-chloro-2-furyl)methyl]-5-(ethylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.266678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9182544
• LogD (pH = 7.4): -3.0708327
• Log P: -2.921066
• Molar Refractivity: 84.2117 cm^3
• Polarizability: 33.65714 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.63
• LOG S: -5.31
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 4