(4aS,8aS)-2-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 486346
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-22-10-5-4-8-17(22)15-26(13-11-22)21-18-9-12-23-14-19(18)24-20(25-21)16-6-2-1-3-7-16/h1-3,6-7,17,23,27H,4-5,8-15H2/t17-,22-/m0/s1
• InChIKey: GLWWWTBQPFWJKU-JTSKRJEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.81127006
• LogD (pH = 7.4): 2.5666318
• Log P: 3.3626924
• Molar Refractivity: 119.0126 cm^3
• Polarizability: 41.93605 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -2.79
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2