(3aR,6aR)-2-{[4-(2-hydroxyethoxy)phenyl]methyl}-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 702753
• Molecular Formular: C17H24N2O6S
• Molecular Mass: 384.44726
• Monoisotopic Mass: 384.1355075
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1ccc(cc1)OCCO)C(=O)O
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H24N2O6S/c1-26(23,24)19-10-14-9-18(11-17(14,12-19)16(21)22)8-13-2-4-15(5-3-13)25-7-6-20/h2-5,14,20H,6-12H2,1H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: ADBMXZIPULXMPA-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8313093
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.6842885
• LogD (pH = 7.4): -3.7110436
• Log P: -3.684552
• Molar Refractivity: 94.898 cm^3
• Polarizability: 37.879322 Å^3
• Polar Surface Area: 107.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.13
• LOG S: -5.49
• Polar Surface Area: 107.38 Å^2
• Rotatable Bonds: 6