[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol

• ChemBase ID: 609146
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: [C@@H]1([C@H](CN(C1)C/C=C/c1ccc(cc1)OC)CO)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C22H35N3O2/c1-3-23-11-13-24(14-12-23)15-20-16-25(17-21(20)18-26)10-4-5-19-6-8-22(27-2)9-7-19/h4-9,20-21,26H,3,10-18H2,1-2H3/b5-4+/t20-,21-/m1/s1
• InChIKey: BXQZXOKFLUFYEA-QLAYCGNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2783113
• LogD (pH = 7.4): -0.9860094
• Log P: 1.6250604
• Molar Refractivity: 114.052 cm^3
• Polarizability: 44.062366 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -1.97
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8