(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(9H-purin-6-yl)-decahydroisoquinoline

• ChemBase ID: 527793
• Molecular Formular: C20H30N6O2
• Molecular Mass: 386.4912
• Monoisotopic Mass: 386.24302423
• SMILES: c12c(N3C[C@]4([C@@H](C[C@H](N5CCOCC5)CC4)CC3)COC)ncnc1[nH]cn2
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncnc2c1nc[nH]2)N1CCOCC1
• InChI: InChI=1S/C20H30N6O2/c1-27-12-20-4-2-16(25-6-8-28-9-7-25)10-15(20)3-5-26(11-20)19-17-18(22-13-21-17)23-14-24-19/h13-16H,2-12H2,1H3,(H,21,22,23,24)/t15-,16-,20+/m1/s1
• InChIKey: RPXFLTNZONRVCJ-QINHECLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(9H-purin-6-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(9H-purin-6-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yl-2-(9H-purin-6-yl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.847802
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4733372
• LogD (pH = 7.4): 0.4038318
• Log P: 1.0732708
• Molar Refractivity: 108.2843 cm^3
• Polarizability: 41.69673 Å^3
• Polar Surface Area: 79.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.27
• LOG S: -2.09
• Polar Surface Area: 79.4 Å^2
• Rotatable Bonds: 4