[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 491481
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H27N7O/c1-2-22-3-5-23(6-4-22)7-13-8-24(9-14(13)10-25)17-15-16(19-11-18-15)20-12-21-17/h11-14,25H,2-10H2,1H3,(H,18,19,20,21)/t13-,14-/m1/s1
• InChIKey: WQIVZYJOTJPAKV-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.872
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.4606478
• LogD (pH = 7.4): -1.6675482
• Log P: -0.5699206
• Molar Refractivity: 98.997 cm^3
• Polarizability: 37.65646 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.32
• LOG S: -1.75
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 5