1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 323917
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C22H33N3O2/c1-17-5-3-8-20(13-17)24-11-9-23(10-12-24)15-21(26)25-14-18(2)22(27,16-25)19-6-4-7-19/h3,5,8,13,18-19,27H,4,6-7,9-12,14-16H2,1-2H3/t18-,22+/m1/s1
• InChIKey: XOIZCODTCCMICJ-GCJKJVERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{[4-(3-methylphenyl)piperazin-1-yl]acetyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4056549
• LogD (pH = 7.4): 2.3949726
• Log P: 2.4465616
• Molar Refractivity: 108.986 cm^3
• Polarizability: 42.024654 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: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -4.44
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4