8-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 320411
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c12c(n(c(n1)N1C[C@H]3[C@@H](C1)CC=C(C3)C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C16H21N5O2/c1-9-4-5-10-7-21(8-11(10)6-9)15-17-13-12(19(15)2)14(22)18-16(23)20(13)3/h4,10-11H,5-8H2,1-3H3,(H,18,22,23)/t10-,11+/m1/s1
• InChIKey: BXTWHRLJQYSDDJ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,7-dimethyl-1H-purine-2,6-dione
• Synonyms: 3,7-dimethyl-8-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-3,7-dihydro-1H-purine-2,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.491623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4655223
• LogD (pH = 7.4): 1.4621037
• Log P: 1.4655664
• Molar Refractivity: 88.119 cm^3
• Polarizability: 31.965725 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -2.73
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 1