(3S,4S)-1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 704282
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1cc(c(cc1)OCC)CC=C)O
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O2/c1-4-6-18-13-17(7-8-21(18)26-5-2)14-23-15-19(20(25)16-23)24-11-9-22(3)10-12-24/h4,7-8,13,19-20,25H,1,5-6,9-12,14-16H2,2-3H3/t19-,20-/m0/s1
• InChIKey: HLMHXCWNVXRSSY-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(3-allyl-4-ethoxybenzyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18482
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.370253
• LogD (pH = 7.4): 0.86295325
• Log P: 2.3360212
• Molar Refractivity: 107.8327 cm^3
• Polarizability: 42.136967 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -2.7
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7