1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-2-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-cyclopentylethan-1-one

• ChemBase ID: 430427
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)CC2CCCC2)C[C@H]2[C@@](CC1)(CCN(C2)Cc1ncccc1)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)Cc1ccccn1)O)CC1CCCC1
• InChI: InChI=1S/C21H31N3O2/c25-20(13-17-5-1-2-6-17)24-12-9-21(26)8-11-23(14-18(21)15-24)16-19-7-3-4-10-22-19/h3-4,7,10,17-18,26H,1-2,5-6,8-9,11-16H2/t18-,21-/m0/s1
• InChIKey: HKMIBSWAVARBOM-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-2-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-cyclopentylethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-2-ylmethyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-cyclopentylethanone
• Synonyms: (4aS*,8aS*)-2-(cyclopentylacetyl)-7-(pyridin-2-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75821674
• LogD (pH = 7.4): 0.7670181
• Log P: 1.0056051
• Molar Refractivity: 101.5905 cm^3
• Polarizability: 40.059364 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -1.48
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4