(3aR,6aR)-2-[2-(2,3-dimethylphenoxy)acetyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 434741
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@]12([C@@H](CN(C1)C(=O)COc1c(c(ccc1)C)C)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)COc1cccc(c1C)C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-4-8-21-9-16-10-22(13-20(16,12-21)19(24)25)18(23)11-26-17-7-5-6-14(2)15(17)3/h4-7,16H,1,8-13H2,2-3H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: ZHAUNIXWXLPKED-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[2-(2,3-dimethylphenoxy)acetyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[2-(2,3-dimethylphenoxy)acetyl]-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-allyl-5-[(2,3-dimethylphenoxy)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0933642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7822653
• LogD (pH = 7.4): -0.7890603
• Log P: -0.78152955
• Molar Refractivity: 99.1361 cm^3
• Polarizability: 38.19326 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -4.05
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6