8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 550990
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c12c(CN3CC4(CN(C(=O)CC4)Cc4cnccc4)CCC3)cccc1non2
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C22H25N5O2/c28-20-7-9-22(16-27(20)13-17-4-2-10-23-12-17)8-3-11-26(15-22)14-18-5-1-6-19-21(18)25-29-24-19/h1-2,4-6,10,12H,3,7-9,11,13-16H2
• InChIKey: VJXCHZPIXPOLFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2980785
• LogD (pH = 7.4): 0.4628123
• Log P: 1.8119167
• Molar Refractivity: 110.1413 cm^3
• Polarizability: 43.19444 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.71
• LOG S: -2.21
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4