(3aS,7aR)-2-[5-(ethylsulfanyl)thiophene-2-carbonyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase ID: 836194
• Molecular Formular: C16H22N2O3S2
• Molecular Mass: 354.48748
• Monoisotopic Mass: 354.10718457
• SMILES: [C@]12(CN(C(=O)c3sc(cc3)SCC)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C16H22N2O3S2/c1-3-22-13-5-4-12(23-13)14(19)18-8-11-6-7-17(2)9-16(11,10-18)15(20)21/h4-5,11H,3,6-10H2,1-2H3,(H,20,21)/t11-,16-/m0/s1
• InChIKey: VMHJKIAXHHJSPX-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-2-[5-(ethylsulfanyl)thiophene-2-carbonyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-2-[5-(ethylsulfanyl)thiophene-2-carbonyl]-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-2-{[5-(ethylthio)-2-thienyl]carbonyl}-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2881465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84062415
• LogD (pH = 7.4): -0.8447289
• Log P: -0.83929133
• Molar Refractivity: 92.9057 cm^3
• Polarizability: 35.78799 Å^3
• Polar Surface Area: 60.85 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: 2.33
• LOG S: -3.77
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4