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

• ChemBase ID: 820209
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cc2c(cc1C)OCO2)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cc2OCOc2cc1C)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-3-4-21-10-19(18(23)24)9-20(8-14(19)17(21)22)7-13-6-16-15(5-12(13)2)25-11-26-16/h3,5-6,14H,1,4,7-11H2,2H3,(H,23,24)/t14-,19-/m0/s1
• InChIKey: HINOONSUDSMNHA-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9517431
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.351556
• LogD (pH = 7.4): -1.3558927
• Log P: -1.351008
• Molar Refractivity: 93.9143 cm^3
• Polarizability: 36.408943 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: 2.42
• LOG S: -3.88
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5