(2E)-1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-methylbut-2-en-1-one

• ChemBase ID: 830184
• Molecular Formular: C20H34N2O
• Molecular Mass: 318.49676
• Monoisotopic Mass: 318.26711372
• SMILES: N1(C(=O)/C(=C/C)/C)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: C/C=C(/C(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1)\C
• InChI: InChI=1S/C20H34N2O/c1-3-17(2)19(23)22-13-11-20(16-22)10-7-12-21(15-20)14-18-8-5-4-6-9-18/h3,18H,4-16H2,1-2H3/b17-3+
• InChIKey: VDRAXPKLPVEWHY-IJUHEHPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-methylbut-2-en-1-one
• IUPAC Traditional name: (2E)-1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-methylbut-2-en-1-one
• Synonyms: 7-(cyclohexylmethyl)-2-[(2E)-2-methyl-2-butenoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.14775537
• LogD (pH = 7.4): 0.9596155
• Log P: 3.6176078
• Molar Refractivity: 97.4642 cm^3
• Polarizability: 37.886528 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.57
• LOG S: -3.87
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3