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

• ChemBase ID: 317493
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cc2c(occ2)cc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc2c(c1)cco2)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-2-6-21-12-19(18(23)24)11-20(10-15(19)17(21)22)9-13-3-4-16-14(8-13)5-7-25-16/h2-5,7-8,15H,1,6,9-12H2,(H,23,24)/t15-,19-/m0/s1
• InChIKey: XQOXTMXTOIWEJI-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.774383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3328909
• LogD (pH = 7.4): -1.3299506
• Log P: -1.3278347
• Molar Refractivity: 91.9473 cm^3
• Polarizability: 36.5052 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -3.86
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5