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

• ChemBase ID: 755806
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1c(oc(n1)CN1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1)C(C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C21H29N5O2/c1-16(2)20-24-23-18(28-20)13-25-11-5-8-21(14-25)9-7-19(27)26(15-21)12-17-6-3-4-10-22-17/h3-4,6,10,16H,5,7-9,11-15H2,1-2H3
• InChIKey: VCWNCBGYKYVWGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5060596
• LogD (pH = 7.4): 0.8336656
• Log P: 0.964559
• Molar Refractivity: 107.437 cm^3
• Polarizability: 41.11927 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.38
• LOG S: -1.87
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5