(4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyridin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 435980
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(=O)(N1C[C@H]2[C@@](CC1)(CCN(C2)c1ncccc1)O)NC1CCCCC1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)c1ccccn1)O)NC1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c25-19(22-17-6-2-1-3-7-17)24-13-10-20(26)9-12-23(14-16(20)15-24)18-8-4-5-11-21-18/h4-5,8,11,16-17,26H,1-3,6-7,9-10,12-15H2,(H,22,25)/t16-,20-/m0/s1
• InChIKey: AFYQBNAYYPRCRP-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyridin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyridin-2-yl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aS*,8aS*)-N-cyclohexyl-4a-hydroxy-7-pyridin-2-yloctahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.316687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6357812
• LogD (pH = 7.4): 1.4731944
• Log P: 1.5171039
• Molar Refractivity: 101.7234 cm^3
• Polarizability: 38.977493 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -3.79
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 2