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

• ChemBase ID: 690802
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1oc(cc1)CCC)C(=O)O
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H]2[C@](C1)(CN(C2=O)CC=C)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-3-5-13-6-7-14(24-13)9-19-10-15-16(21)20(8-4-2)12-18(15,11-19)17(22)23/h4,6-7,15H,2-3,5,8-12H2,1H3,(H,22,23)/t15-,18-/m0/s1
• InChIKey: AKAZPAFFRXBMBA-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5541272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2625524
• LogD (pH = 7.4): -1.2645074
• Log P: -1.2599462
• Molar Refractivity: 89.7718 cm^3
• Polarizability: 34.477226 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -4.0
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 7