(4aS,7aS)-6-(3,5-dichloro-4-methylbenzoyl)-octahydro-1H-pyrrolo[3,4-b]pyridine

• ChemBase ID: 469571
• Molecular Formular: C15H18Cl2N2O
• Molecular Mass: 313.22222
• Monoisotopic Mass: 312.07961857
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C15H18Cl2N2O/c1-9-12(16)5-11(6-13(9)17)15(20)19-7-10-3-2-4-18-14(10)8-19/h5-6,10,14,18H,2-4,7-8H2,1H3/t10-,14+/m0/s1
• InChIKey: ZMIRJCYHWMMGHB-IINYFYTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aS)-6-(3,5-dichloro-4-methylbenzoyl)-octahydro-1H-pyrrolo[3,4-b]pyridine
• IUPAC Traditional name: (4aS,7aS)-6-(3,5-dichloro-4-methylbenzoyl)-octahydropyrrolo[3,4-b]pyridine
• Synonyms: (4aS*,7aS*)-6-(3,5-dichloro-4-methylbenzoyl)octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15823938
• LogD (pH = 7.4): 0.86569154
• Log P: 3.0269067
• Molar Refractivity: 82.1574 cm^3
• Polarizability: 31.652727 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -3.85
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1