3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 435251
• Molecular Formular: C12H19N5O2
• Molecular Mass: 265.31156
• Monoisotopic Mass: 265.15387487
• SMILES: c1(nc(nn1C)C)CN1C(=O)OC2(C1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1Cc1nc(nn1C)C)CCNCC2
• InChI: InChI=1S/C12H19N5O2/c1-9-14-10(16(2)15-9)7-17-8-12(19-11(17)18)3-5-13-6-4-12/h13H,3-8H2,1-2H3
• InChIKey: UJJLSOFWEDMYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-[(dimethyl-1,2,4-triazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8482623
• LogD (pH = 7.4): -2.8093877
• Log P: -0.5382572
• Molar Refractivity: 80.6014 cm^3
• Polarizability: 26.546259 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -1.36
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2