[(3R,4R)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 470750
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)c(C2CC2)ocn1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C18H28N4O3/c1-20-4-6-21(7-5-20)8-14-9-22(10-15(14)11-23)18(24)16-17(13-2-3-13)25-12-19-16/h12-15,23H,2-11H2,1H3/t14-,15-/m1/s1
• InChIKey: NPDDKKBLCZJMDH-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-[(4-methyl-1-piperazinyl)methyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7134895
• LogD (pH = 7.4): -1.9538069
• Log P: -0.87632394
• Molar Refractivity: 95.5312 cm^3
• Polarizability: 36.379337 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: -2.32
• LOG S: -1.07
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5