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

• ChemBase ID: 378986
• Molecular Formular: C16H19ClN2O5S
• Molecular Mass: 386.85046
• Monoisotopic Mass: 386.0703204
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(Cl)cccc3)C1)CN(S(=O)(=O)CC)C2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C16H19ClN2O5S/c1-2-25(23,24)19-8-11-7-18(9-16(11,10-19)15(21)22)14(20)12-5-3-4-6-13(12)17/h3-6,11H,2,7-10H2,1H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: MQWNEIJUYUKISY-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.744061
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3931612
• LogD (pH = 7.4): -2.9241035
• Log P: 0.36308035
• Molar Refractivity: 92.1488 cm^3
• Polarizability: 36.17427 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -3.26
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3