2-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2-azaspiro[4.5]decan-3-one

• ChemBase ID: 863911
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C20H30N4O3/c1-15-21-17(27-22-15)11-16-5-9-23(10-6-16)19(26)13-24-14-20(12-18(24)25)7-3-2-4-8-20/h16H,2-14H2,1H3
• InChIKey: HFZQPVJOIXBSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2-azaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2-azaspiro[4.5]decan-3-one
• Synonyms: 2-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2-azaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.478245
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4322377
• LogD (pH = 7.4): 1.4322383
• Log P: 1.4322383
• Molar Refractivity: 101.7778 cm^3
• Polarizability: 38.713043 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -3.34
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4