2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 567028
• Molecular Formular: C16H31N3O2
• Molecular Mass: 297.43624
• Monoisotopic Mass: 297.24162725
• SMILES: N1(C(=O)CN2CCN(CC2)CC)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C16H31N3O2/c1-5-17-6-8-18(9-7-17)11-15(20)19-10-14(4)16(21,12-19)13(2)3/h13-14,21H,5-12H2,1-4H3/t14-,16-/m1/s1
• InChIKey: XBBGZCHLYIIELO-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]ethanone
• Synonyms: (3R*,4R*)-1-[(4-ethyl-1-piperazinyl)acetyl]-3-isopropyl-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.95186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9399037
• LogD (pH = 7.4): -0.19206809
• Log P: 0.41798514
• Molar Refractivity: 85.3961 cm^3
• Polarizability: 33.62167 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -1.96
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4