8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 390650
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(nnc(o1)CC)CN1CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H29N5O2/c1-2-18-23-24-19(28-18)14-25-12-5-9-21(15-25)10-7-20(27)26(16-21)13-8-17-6-3-4-11-22-17/h3-4,6,11H,2,5,7-10,12-16H2,1H3
• InChIKey: QTQBQYNUHFETQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9140975
• LogD (pH = 7.4): 0.5066369
• Log P: 0.6585854
• Molar Refractivity: 107.5619 cm^3
• Polarizability: 41.12117 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.57
• LOG S: -2.04
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6