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

• ChemBase ID: 692645
• Molecular Formular: C15H18Cl2N2O2
• Molecular Mass: 329.22162
• Monoisotopic Mass: 328.07453319
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C15H18Cl2N2O2/c16-11-3-4-14(12(17)6-11)21-9-15(20)19-7-10-2-1-5-18-13(10)8-19/h3-4,6,10,13,18H,1-2,5,7-9H2/t10-,13+/m0/s1
• InChIKey: OPDNEDMNCURJIU-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.566698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0089861
• LogD (pH = 7.4): 0.014594602
• Log P: 2.1762145
• Molar Refractivity: 82.4078 cm^3
• Polarizability: 32.66008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.84
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3