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

• ChemBase ID: 728265
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CCCC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C18H24N2O5S/c1-26(24,25)20-11-15-10-19(12-18(15,13-20)17(22)23)9-5-8-16(21)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,22,23)/t15-,18-/m1/s1
• InChIKey: PCMJZDVBTNEPGO-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8012364
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8031657
• LogD (pH = 7.4): -2.8305511
• Log P: -2.8034818
• Molar Refractivity: 96.886 cm^3
• Polarizability: 38.435104 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -5.12
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 6