1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 366235
• Molecular Formular: C20H34N6O
• Molecular Mass: 374.52356
• Monoisotopic Mass: 374.27940974
• SMILES: n1nn(cn1)CCC(=O)N1CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)CCn1cnnn1
• InChI: InChI=1S/C20H34N6O/c27-19(8-13-26-17-21-22-23-26)25-14-10-20(16-25)9-4-11-24(15-20)12-7-18-5-2-1-3-6-18/h17-18H,1-16H2
• InChIKey: IGBLYKZSDDSWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 7-(2-cyclohexylethyl)-2-[3-(1H-tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6979629
• LogD (pH = 7.4): -0.61482096
• Log P: 1.7367978
• Molar Refractivity: 119.1388 cm^3
• Polarizability: 40.93902 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.3
• LOG S: -2.26
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6