(4aS,8aS)-2-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 577720
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(ncc(CN2C[C@H]3[C@](CC2)(O)CCCC3)cn1)N1CCOCC1
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H28N4O2/c23-18-4-2-1-3-16(18)14-21(6-5-18)13-15-11-19-17(20-12-15)22-7-9-24-10-8-22/h11-12,16,23H,1-10,13-14H2/t16-,18-/m0/s1
• InChIKey: HDXCXAPLCAQWOB-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471877
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4991088
• LogD (pH = 7.4): 0.27503505
• Log P: 1.1407866
• Molar Refractivity: 94.8158 cm^3
• Polarizability: 36.115273 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -1.26
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 3