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

• ChemBase ID: 391364
• Molecular Formular: C14H24N2O5
• Molecular Mass: 300.35076
• Monoisotopic Mass: 300.16852188
• SMILES: [C@]12(CN(C(=O)COCCOC)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: COCCOCC(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C14H24N2O5/c1-15-4-3-11-7-16(10-14(11,9-15)13(18)19)12(17)8-21-6-5-20-2/h11H,3-10H2,1-2H3,(H,18,19)/t11-,14-/m0/s1
• InChIKey: QNIQWEZGTFKLFZ-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.288732
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.876231
• LogD (pH = 7.4): -3.8792274
• Log P: -3.874865
• Molar Refractivity: 76.1256 cm^3
• Polarizability: 29.794054 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.3
• LOG S: -2.44
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6