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

• ChemBase ID: 386936
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)c(noc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-23-7-9-24(10-8-23)11-17-12-25(13-18(17)14-26)21(27)19-15-28-22-20(19)16-5-3-2-4-6-16/h2-6,15,17-18,26H,7-14H2,1H3/t17-,18-/m1/s1
• InChIKey: NOCJBVBWMYXUTM-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2599592
• LogD (pH = 7.4): -0.49915788
• Log P: 0.57022476
• Molar Refractivity: 109.0569 cm^3
• Polarizability: 42.574272 Å^3
• Polar Surface Area: 73.05 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: -2.11
• LOG S: -1.51
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5