[(3R,4S)-1-[(4-tert-butylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 561529
• Molecular Formular: C23H39N3O
• Molecular Mass: 373.57526
• Monoisotopic Mass: 373.30931288
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H39N3O/c1-5-24-10-12-25(13-11-24)15-20-16-26(17-21(20)18-27)14-19-6-8-22(9-7-19)23(2,3)4/h6-9,20-21,27H,5,10-18H2,1-4H3/t20-,21-/m1/s1
• InChIKey: JXOZRCSDYRFZIK-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-1-[(4-tert-butylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-1-[(4-tert-butylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-1-(4-tert-butylbenzyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.396417
• LogD (pH = 7.4): -0.35366744
• Log P: 2.7178721
• Molar Refractivity: 115.9361 cm^3
• Polarizability: 45.33698 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -2.85
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 7