2-ethyl-9-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 682814
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2nnn(c2)c2ccccc2)CCC1=O
• InChI: InChI=1S/C20H25N5O2/c1-2-23-15-20(9-8-18(23)26)10-12-24(13-11-20)19(27)17-14-25(22-21-17)16-6-4-3-5-7-16/h3-7,14H,2,8-13,15H2,1H3
• InChIKey: NJEBEOAXPQQWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-(1-phenyl-1,2,3-triazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6033823
• LogD (pH = 7.4): 1.6033825
• Log P: 1.6033826
• Molar Refractivity: 103.1872 cm^3
• Polarizability: 39.384464 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.75
• LOG S: -2.52
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3