2-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 581251
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-2-11-23-12-6-9-20(19(23)27)10-13-24(15-20)18(26)17-14-25(22-21-17)16-7-4-3-5-8-16/h3-5,7-8,14H,2,6,9-13,15H2,1H3
• InChIKey: VAMRWMIRGSGZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(1-phenyl-1,2,3-triazole-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.19327
• LogD (pH = 7.4): 2.1932707
• Log P: 2.1932707
• Molar Refractivity: 103.162 cm^3
• Polarizability: 39.38446 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -2.86
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4