[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 701108
• Molecular Formular: C18H31N3O2
• Molecular Mass: 321.45764
• Monoisotopic Mass: 321.24162725
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1oc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1ccc(o1)C
• InChI: InChI=1S/C18H31N3O2/c1-3-19-6-8-20(9-7-19)10-16-11-21(12-17(16)14-22)13-18-5-4-15(2)23-18/h4-5,16-17,22H,3,6-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: MDEAZQSZASRWSW-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(5-methyl-2-furyl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.517776
• LogD (pH = 7.4): -2.240965
• Log P: 0.43262395
• Molar Refractivity: 94.8108 cm^3
• Polarizability: 36.636406 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -0.7
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 6