(4aS,8aS)-2-[(2-methoxypyrimidin-5-yl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 415557
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1(C[C@H]2[C@](CC1)(O)CCCC2)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C15H23N3O2/c1-20-14-16-8-12(9-17-14)10-18-7-6-15(19)5-3-2-4-13(15)11-18/h8-9,13,19H,2-7,10-11H2,1H3/t13-,15-/m0/s1
• InChIKey: OUUCEPPWUVVZOG-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3238081
• LogD (pH = 7.4): 0.4338326
• Log P: 1.0935719
• Molar Refractivity: 77.7759 cm^3
• Polarizability: 30.169806 Å^3
• Polar Surface Area: 58.48 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: 1.55
• LOG S: -1.54
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3