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

• ChemBase ID: 861332
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc3c(c(c1)OC)OCO3)CCN(C2)C)C(=O)O
• Canonical SMILES: COc1cc(CN2C[C@H]3[C@@](C2)(CN(CC3)C)C(=O)O)cc2c1OCO2
• InChI: InChI=1S/C18H24N2O5/c1-19-4-3-13-8-20(10-18(13,9-19)17(21)22)7-12-5-14(23-2)16-15(6-12)24-11-25-16/h5-6,13H,3-4,7-11H2,1-2H3,(H,21,22)/t13-,18-/m0/s1
• InChIKey: UGRGGIMKNBFISE-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.049758
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.6792533
• LogD (pH = 7.4): -2.0434163
• Log P: -1.7393997
• Molar Refractivity: 91.2002 cm^3
• Polarizability: 35.872204 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.19
• LOG S: -5.68
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 4