5-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridine-2-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 739055
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)C2CCC2)C3)O)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O)C
• InChI: InChI=1S/C20H26N4O3/c1-22-11-14(10-21)9-17(22)19(26)24-8-6-20(27)5-7-23(12-16(20)13-24)18(25)15-3-2-4-15/h9,11,15-16,27H,2-8,12-13H2,1H3/t16-,20-/m0/s1
• InChIKey: YOYQQVDFLJTDKA-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridine-2-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridine-2-carbonyl]-1-methylpyrrole-3-carbonitrile
• Synonyms: 5-{[(4aS*,8aS*)-7-(cyclobutylcarbonyl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05511215
• LogD (pH = 7.4): -0.055111367
• Log P: -0.05511131
• Molar Refractivity: 100.6772 cm^3
• Polarizability: 38.09843 Å^3
• Polar Surface Area: 89.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.14
• LOG S: -2.5
• Polar Surface Area: 89.57 Å^2
• Rotatable Bonds: 2