9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 704922
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: n1c(onc1COC)CN1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H29N5O3/c1-28-15-18-23-19(29-24-18)14-25-12-8-21(9-13-25)7-5-20(27)26(16-21)11-6-17-4-2-3-10-22-17/h2-4,10H,5-9,11-16H2,1H3
• InChIKey: YNNGGTCXDFWRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5147554
• LogD (pH = 7.4): 0.85396487
• Log P: 0.98437226
• Molar Refractivity: 109.4166 cm^3
• Polarizability: 41.908443 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.76
• LOG S: -1.46
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7