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

• ChemBase ID: 568335
• Molecular Formular: C15H28N2O2
• Molecular Mass: 268.39502
• Monoisotopic Mass: 268.21507815
• SMILES: [C@]1([C@@H](CN(C1)CC(=O)N1CCCCC1)C)(C(C)C)O
• Canonical SMILES: O=C(N1CCCCC1)CN1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C15H28N2O2/c1-12(2)15(19)11-16(9-13(15)3)10-14(18)17-7-5-4-6-8-17/h12-13,19H,4-11H2,1-3H3/t13-,15-/m1/s1
• InChIKey: WASKRQPKAMRQCI-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.970863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8257103
• LogD (pH = 7.4): -0.077662654
• Log P: 1.0644237
• Molar Refractivity: 76.7394 cm^3
• Polarizability: 30.253265 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -2.91
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3