2-(2-methylpropyl)-8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 487010
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1c(c3nnn[nH]3)cccc1)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C20H26N6O2/c1-14(2)12-26-13-20(11-17(26)27)7-9-25(10-8-20)19(28)16-6-4-3-5-15(16)18-21-23-24-22-18/h3-6,14H,7-13H2,1-2H3,(H,21,22,23,24)
• InChIKey: GZIBZUNXMLPISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(2-methylpropyl)-8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-isobutyl-8-[2-(1H-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1333013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.046663776
• LogD (pH = 7.4): -0.366395
• Log P: 1.2360761
• Molar Refractivity: 118.5973 cm^3
• Polarizability: 40.36932 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.58
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4