2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase ID: 574261
• Molecular Formular: C13H23N7O2
• Molecular Mass: 309.36742
• Monoisotopic Mass: 309.19132301
• SMILES: n1(c(nnn1)N)CC(=O)N1CCC2(C(CNCC2)CO)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C13H23N7O2/c14-12-16-17-18-20(12)8-11(22)19-5-2-13(3-6-19)1-4-15-7-10(13)9-21/h10,15,21H,1-9H2,(H2,14,16,18)
• InChIKey: IYCQFEDDRVJGKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• Synonyms: {9-[(5-amino-1H-tetrazol-1-yl)acetyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.408448
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.6235204
• LogD (pH = 7.4): -4.89675
• Log P: -2.4062324
• Molar Refractivity: 94.1059 cm^3
• Polarizability: 30.623531 Å^3
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.24
• LOG S: -0.85
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 3