1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-4-(4-chlorophenyl)butan-1-one

• ChemBase ID: 355338
• Molecular Formular: C17H23ClN2O
• Molecular Mass: 306.83032
• Monoisotopic Mass: 306.14989105
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C17H23ClN2O/c18-15-8-6-13(7-9-15)3-1-5-17(21)20-11-14-4-2-10-19-16(14)12-20/h6-9,14,16,19H,1-5,10-12H2/t14-,16+/m0/s1
• InChIKey: SSUQQHOMLKLNIY-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-4-(4-chlorophenyl)butan-1-one
• IUPAC Traditional name: 1-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-(4-chlorophenyl)butan-1-one
• Synonyms: (4aS*,7aS*)-6-[4-(4-chlorophenyl)butanoyl]octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4064648
• LogD (pH = 7.4): 0.6170676
• Log P: 2.7787435
• Molar Refractivity: 85.5648 cm^3
• Polarizability: 33.721375 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -4.21
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4