(3aR,6aR)-2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 569235
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@@]12(CN(C(=O)C(Oc3cc4c(cc3)CCC4)(C)C)C[C@H]1CNC2)C(=O)O
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)CCC2)(C)C)N1C[C@@H]2[C@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-19(2,26-16-7-6-13-4-3-5-14(13)8-16)17(23)22-10-15-9-21-11-20(15,12-22)18(24)25/h6-8,15,21H,3-5,9-12H2,1-2H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: QNKMMLSFADAXRD-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1758556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6561867
• LogD (pH = 7.4): -0.6545795
• Log P: -0.6545656
• Molar Refractivity: 96.6847 cm^3
• Polarizability: 37.712986 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.38
• LOG S: -3.85
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4