1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 679913
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CCCN2)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C15H24N4O/c1-10-11(2)17-19(12(10)3)9-15(20)18-7-13-5-4-6-16-14(13)8-18/h13-14,16H,4-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: JHPNMJPGAAUTAH-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(trimethylpyrazol-1-yl)ethanone
• Synonyms: (4aS*,7aS*)-6-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7894416
• LogD (pH = 7.4): -1.7636559
• Log P: 0.39800936
• Molar Refractivity: 90.0208 cm^3
• Polarizability: 30.277552 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.5
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2