7-(cyclohexylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 816705
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(Cc2cnccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cccnc1)CC1CCCCC1
• InChI: InChI=1S/C21H31N3O/c25-20-21(9-5-12-24(20)16-18-6-2-1-3-7-18)10-13-23(17-21)15-19-8-4-11-22-14-19/h4,8,11,14,18H,1-3,5-7,9-10,12-13,15-17H2
• InChIKey: XKFAZBBGEBRBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclohexylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(cyclohexylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(cyclohexylmethyl)-2-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5010234
• LogD (pH = 7.4): 1.0243893
• Log P: 2.7631624
• Molar Refractivity: 100.8017 cm^3
• Polarizability: 39.44531 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -2.65
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4