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

• ChemBase ID: 427824
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CSC)CN(C2)c1ccncc1)C(=O)O
• Canonical SMILES: CSCC(=O)N1C[C@@H]2[C@](C1)(CN(C2)c1ccncc1)C(=O)O
• InChI: InChI=1S/C15H19N3O3S/c1-22-8-13(19)18-7-11-6-17(12-2-4-16-5-3-12)9-15(11,10-18)14(20)21/h2-5,11H,6-10H2,1H3,(H,20,21)/t11-,15-/m1/s1
• InChIKey: ZQFGOOLWTGKONW-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.003109
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2447146
• LogD (pH = 7.4): -1.2739295
• Log P: -1.2515062
• Molar Refractivity: 84.7507 cm^3
• Polarizability: 32.360832 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -1.9
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4