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

• ChemBase ID: 778136
• Molecular Formular: C13H20N2O3S
• Molecular Mass: 284.3745
• Monoisotopic Mass: 284.11946351
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CSC)CN(C2)CC=C)C(=O)O
• Canonical SMILES: CSCC(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC=C)C(=O)O
• InChI: InChI=1S/C13H20N2O3S/c1-3-4-14-5-10-6-15(11(16)7-19-2)9-13(10,8-14)12(17)18/h3,10H,1,4-9H2,2H3,(H,17,18)/t10-,13-/m1/s1
• InChIKey: KIRLVLDCXXXPLW-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4549427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7127278
• LogD (pH = 7.4): -2.7177248
• Log P: -2.7107463
• Molar Refractivity: 75.5718 cm^3
• Polarizability: 29.318443 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.13
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5