1-{1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methylpropan-2-yl}piperidine

• ChemBase ID: 614103
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: n1c(onc1C1CC1)[C@H]1N(CC(N2CCCCC2)(C)C)CCC1
• Canonical SMILES: CC(N1CCCCC1)(CN1CCC[C@H]1c1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H30N4O/c1-18(2,22-11-4-3-5-12-22)13-21-10-6-7-15(21)17-19-16(20-23-17)14-8-9-14/h14-15H,3-13H2,1-2H3/t15-/m0/s1
• InChIKey: PUPWMPBKELVMST-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methylpropan-2-yl}piperidine
• IUPAC Traditional name: 1-{1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methylpropan-2-yl}piperidine
• Synonyms: 1-{2-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1,1-dimethylethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4952287
• LogD (pH = 7.4): 1.0463548
• Log P: 3.0306008
• Molar Refractivity: 93.0718 cm^3
• Polarizability: 35.68556 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.14
• LOG S: -2.34
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5