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

• ChemBase ID: 550761
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: [C@]12(CN(C(=O)Cc3nc(oc3C)c3ccccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1nc(oc1C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-14-17(22-19(28-14)15-6-4-3-5-7-15)10-18(25)24-11-16-8-9-23(2)12-21(16,13-24)20(26)27/h3-7,16H,8-13H2,1-2H3,(H,26,27)/t16-,21-/m0/s1
• InChIKey: LIOHLSKTOANHID-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.777957
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2710866
• LogD (pH = 7.4): -1.2695802
• Log P: -1.2665608
• Molar Refractivity: 113.9393 cm^3
• Polarizability: 40.408264 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -3.89
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4