[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 575487
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H28N6O2/c1-23-7-9-24(10-8-23)11-16-12-25(13-17(16)15-27)20(28)19-14-26(22-21-19)18-5-3-2-4-6-18/h2-6,14,16-17,27H,7-13,15H2,1H3/t16-,17-/m1/s1
• InChIKey: GLHUPCTYPWNXQP-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1-phenyl-1,2,3-triazole-4-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417322
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5686812
• LogD (pH = 7.4): -0.8081784
• Log P: 0.26339668
• Molar Refractivity: 109.1974 cm^3
• Polarizability: 41.844574 Å^3
• Polar Surface Area: 77.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.69
• LOG S: -1.87
• Polar Surface Area: 77.73 Å^2
• Rotatable Bonds: 5