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

• ChemBase ID: 674964
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: [C@]12(CN(C(=O)CCc3cnccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCc1cccnc1)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c1-19-8-6-14-10-20(12-17(14,11-19)16(22)23)15(21)5-4-13-3-2-7-18-9-13/h2-3,7,9,14H,4-6,8,10-12H2,1H3,(H,22,23)/t14-,17-/m0/s1
• InChIKey: PWXQGMWOOXJGDW-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.214303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6849682
• LogD (pH = 7.4): -2.597664
• Log P: -2.596543
• Molar Refractivity: 85.7947 cm^3
• Polarizability: 33.33704 Å^3
• Polar Surface Area: 73.74 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: 0.64
• LOG S: -0.76
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4