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

• ChemBase ID: 607847
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: [C@]12(CN(C(=O)c3ccc(OC(C)C)cc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(cc1)OC(C)C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-13(2)25-16-6-4-14(5-7-16)17(22)21-10-15-8-9-20(3)11-19(15,12-21)18(23)24/h4-7,13,15H,8-12H2,1-3H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: JEXRUFIFIQMOFL-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9985704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1846806
• LogD (pH = 7.4): -1.188832
• Log P: -1.1840515
• Molar Refractivity: 94.9298 cm^3
• Polarizability: 36.535934 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -3.45
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4