(3aS,7aR)-2-(2-methoxy-6-methylbenzoyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase ID: 447204
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: [C@]12(CN(C(=O)c3c(OC)cccc3C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O)C
• InChI: InChI=1S/C18H24N2O4/c1-12-5-4-6-14(24-3)15(12)16(21)20-9-13-7-8-19(2)10-18(13,11-20)17(22)23/h4-6,13H,7-11H2,1-3H3,(H,22,23)/t13-,18-/m0/s1
• InChIKey: PEUNWZQVRUOYBB-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-2-(2-methoxy-6-methylbenzoyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-2-(2-methoxy-6-methylbenzoyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-2-(2-methoxy-6-methylbenzoyl)-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2264993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4449844
• LogD (pH = 7.4): -1.4487147
• Log P: -1.4438319
• Molar Refractivity: 90.8036 cm^3
• Polarizability: 34.62953 Å^3
• Polar Surface Area: 70.08 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: 1.35
• LOG S: -2.78
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3