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

• ChemBase ID: 572148
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: N1(C(=O)CCn2ncnc2)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)CCn1cncn1
• InChI: InChI=1S/C20H33N5O/c26-19(7-11-25-17-21-16-22-25)24-12-9-20(15-24)8-4-10-23(14-20)13-18-5-2-1-3-6-18/h16-18H,1-15H2
• InChIKey: UPOOFJLQJMRLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7358068
• LogD (pH = 7.4): -0.89948153
• Log P: 1.7320573
• Molar Refractivity: 115.0617 cm^3
• Polarizability: 39.95197 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.78
• LOG S: -2.21
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5