(3aR,6aR)-2-(furan-3-carbonyl)-5-(3-methylbut-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 641123
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: [C@]12([C@@H](CN(C(=O)c3cocc3)C1)CN(C2)CC=C(C)C)C(=O)O
• Canonical SMILES: CC(=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccoc1)C(=O)O)C
• InChI: InChI=1S/C17H22N2O4/c1-12(2)3-5-18-7-14-8-19(11-17(14,10-18)16(21)22)15(20)13-4-6-23-9-13/h3-4,6,9,14H,5,7-8,10-11H2,1-2H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: GBKLFDFUPGDKFG-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(furan-3-carbonyl)-5-(3-methylbut-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(furan-3-carbonyl)-5-(3-methylbut-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(3-furoyl)-5-(3-methyl-2-buten-1-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5492117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7036363
• LogD (pH = 7.4): -1.7039074
• Log P: -1.7010136
• Molar Refractivity: 86.231 cm^3
• Polarizability: 32.514465 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.18
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4