[(2S)-1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol

• ChemBase ID: 597251
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: n1c(noc1c1cnc(N2[C@H](CO)CCC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O2/c19-14-4-1-3-12(9-14)17-21-18(25-22-17)13-6-7-16(20-10-13)23-8-2-5-15(23)11-24/h1,3-4,6-7,9-10,15,24H,2,5,8,11H2/t15-/m0/s1
• InChIKey: NIQALMCPZJOTRX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.028774
• LogD (pH = 7.4): 4.1023307
• Log P: 4.103358
• Molar Refractivity: 118.0803 cm^3
• Polarizability: 37.20693 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.57
• LOG S: -5.44
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4