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

• ChemBase ID: 612036
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: [C@@]12([C@H](CN(C1)Cc1ncc(cc1)CC)CCN(C2)C)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C17H25N3O2/c1-3-13-4-5-15(18-8-13)10-20-9-14-6-7-19(2)11-17(14,12-20)16(21)22/h4-5,8,14H,3,6-7,9-12H2,1-2H3,(H,21,22)/t14-,17-/m0/s1
• InChIKey: FEUQXBOBQGVIER-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.701686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0444024
• LogD (pH = 7.4): -1.5510128
• Log P: -1.3853858
• Molar Refractivity: 85.9332 cm^3
• Polarizability: 33.553677 Å^3
• Polar Surface Area: 56.67 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: 1.66
• LOG S: -3.6
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4