7-(2-hydroxyethyl)-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 437313
• Molecular Formular: C14H24N6O2
• Molecular Mass: 308.37936
• Monoisotopic Mass: 308.19607404
• SMILES: C12(C(=O)N(CCC2)CCO)CN(CC1)CCCn1nnnc1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)CCCn1cnnn1
• InChI: InChI=1S/C14H24N6O2/c21-10-9-19-6-1-3-14(13(19)22)4-8-18(11-14)5-2-7-20-12-15-16-17-20/h12,21H,1-11H2
• InChIKey: QFPYHMJIMBTEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574233
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.7640805
• LogD (pH = 7.4): -3.8312113
• Log P: -1.306877
• Molar Refractivity: 95.3243 cm^3
• Polarizability: 31.22101 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.52
• LOG S: -2.31
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6