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

• ChemBase ID: 827257
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: [C@]12(CN(C(=O)c3sc(cc3)C(=O)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(s1)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H20N2O4S/c1-10(19)12-3-4-13(23-12)14(20)18-7-11-5-6-17(2)8-16(11,9-18)15(21)22/h3-4,11H,5-9H2,1-2H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: DPDXLHQXOOPTNX-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1310794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1940823
• LogD (pH = 7.4): -2.224157
• Log P: -2.1939442
• Molar Refractivity: 86.376 cm^3
• Polarizability: 32.843952 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -2.14
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3