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

• ChemBase ID: 458761
• Molecular Formular: C17H22N2O5S
• Molecular Mass: 366.43198
• Monoisotopic Mass: 366.12494281
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(cc(cc3)C)C)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H22N2O5S/c1-11-4-5-14(12(2)6-11)15(20)18-7-13-8-19(25(3,23)24)10-17(13,9-18)16(21)22/h4-6,13H,7-10H2,1-3H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: ICKVYVHFFMFVDR-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7357862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4873664
• LogD (pH = 7.4): -3.0138254
• Log P: 0.2768813
• Molar Refractivity: 92.554 cm^3
• Polarizability: 35.89826 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -2.5
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2