(4aS,7aS)-6-(2-methyl-1-benzofuran-5-carbonyl)-octahydro-1H-pyrrolo[3,4-b]pyridine

• ChemBase ID: 672324
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C17H20N2O2/c1-11-7-14-8-12(4-5-16(14)21-11)17(20)19-9-13-3-2-6-18-15(13)10-19/h4-5,7-8,13,15,18H,2-3,6,9-10H2,1H3/t13-,15+/m0/s1
• InChIKey: OZNAIWISQYBDKX-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aS)-6-(2-methyl-1-benzofuran-5-carbonyl)-octahydro-1H-pyrrolo[3,4-b]pyridine
• IUPAC Traditional name: (4aS,7aS)-6-(2-methyl-1-benzofuran-5-carbonyl)-octahydropyrrolo[3,4-b]pyridine
• Synonyms: (4aS*,7aS*)-6-[(2-methyl-1-benzofuran-5-yl)carbonyl]octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5210654
• LogD (pH = 7.4): -0.49713445
• Log P: 1.6640807
• Molar Refractivity: 81.4974 cm^3
• Polarizability: 32.263927 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -2.65
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1