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

• ChemBase ID: 729259
• Molecular Formular: C17H29N3O4
• Molecular Mass: 339.42986
• Monoisotopic Mass: 339.21580642
• SMILES: [C@]12(CN(C(=O)C(N3CCOCC3)(C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)C(N1CCOCC1)(C)C)C(=O)O
• InChI: InChI=1S/C17H29N3O4/c1-16(2,20-6-8-24-9-7-20)14(21)19-10-13-4-5-18(3)11-17(13,12-19)15(22)23/h13H,4-12H2,1-3H3,(H,22,23)/t13-,17-/m0/s1
• InChIKey: AZWTWEZJJVXROI-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.464491
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.726488
• LogD (pH = 7.4): -3.0070412
• Log P: -3.0040734
• Molar Refractivity: 90.3394 cm^3
• Polarizability: 35.365902 Å^3
• Polar Surface Area: 73.32 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: 0.54
• LOG S: -2.14
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 3