2-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 330035
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(n2c(nn1)cccc2)CN1C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1nnc3n1cccc3)CCNCC2
• InChI: InChI=1S/C16H21N5O/c22-15-4-5-16(6-8-17-9-7-16)12-20(15)11-14-19-18-13-3-1-2-10-21(13)14/h1-3,10,17H,4-9,11-12H2
• InChIKey: ZUHCGYGZQODOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9049604
• LogD (pH = 7.4): -3.2174773
• Log P: -0.6848436
• Molar Refractivity: 85.8897 cm^3
• Polarizability: 32.102974 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.23
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 2