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

• ChemBase ID: 836317
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: [C@]12(CN(C(=O)Cc3cc4c(OCO4)cc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-19-5-4-13-8-20(10-18(13,9-19)17(22)23)16(21)7-12-2-3-14-15(6-12)25-11-24-14/h2-3,6,13H,4-5,7-11H2,1H3,(H,22,23)/t13-,18-/m0/s1
• InChIKey: DIRZXYXMLHAIBP-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.035441
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1970541
• LogD (pH = 7.4): -2.2010124
• Log P: -2.196354
• Molar Refractivity: 89.1175 cm^3
• Polarizability: 34.899883 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.48
• LOG S: -2.99
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3