[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 314553
• Molecular Formular: C15H24N6O2
• Molecular Mass: 320.39006
• Monoisotopic Mass: 320.19607404
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: CN(CCOC)C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H24N6O2/c1-20(3-4-23-2)5-11-6-21(7-12(11)8-22)15-13-14(17-9-16-13)18-10-19-15/h9-12,22H,3-8H2,1-2H3,(H,16,17,18,19)/t11-,12-/m1/s1
• InChIKey: JVOQNDFFAIKQRI-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.903898
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.9167895
• LogD (pH = 7.4): -2.2345862
• Log P: -0.9617357
• Molar Refractivity: 89.2418 cm^3
• Polarizability: 33.882988 Å^3
• Polar Surface Area: 90.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.01
• LOG S: -0.98
• Polar Surface Area: 90.4 Å^2
• Rotatable Bonds: 7