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

• ChemBase ID: 696012
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1cc3c(OCO3)cc1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-2-5-20-8-14-9-21(11-19(14,10-20)18(23)24)17(22)7-13-3-4-15-16(6-13)26-12-25-15/h2-4,6,14H,1,5,7-12H2,(H,23,24)/t14-,19-/m1/s1
• InChIKey: GBQYMIDCEAAEOU-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0212362
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.868404
• LogD (pH = 7.4): -1.8754113
• Log P: -1.8678155
• Molar Refractivity: 93.5804 cm^3
• Polarizability: 36.484314 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.93
• LOG S: -3.46
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5