(3R,5S)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 863008
• Molecular Formular: C17H27N5O4
• Molecular Mass: 365.42738
• Monoisotopic Mass: 365.20630437
• SMILES: n1c(noc1CCNC(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H27N5O4/c1-25-11-14-20-15(26-21-14)4-5-19-16(23)12-8-13(10-18-9-12)17(24)22-6-2-3-7-22/h12-13,18H,2-11H2,1H3,(H,19,23)/t12-,13+/m1/s1
• InChIKey: XYUBGEVKZVAROY-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.0416155
• LogD (pH = 7.4): -2.4933357
• Log P: -0.9321643
• Molar Refractivity: 95.2156 cm^3
• Polarizability: 36.346012 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.31
• LOG S: -2.06
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 7