9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 786418
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)CCc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CCN1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C22H31N5O/c1-25-17-20(16-24-25)5-12-26-14-8-22(9-15-26)7-2-21(28)27(18-22)13-6-19-3-10-23-11-4-19/h3-4,10-11,16-17H,2,5-9,12-15,18H2,1H3
• InChIKey: WZZRRXFODWXLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9688644
• LogD (pH = 7.4): -0.22918174
• Log P: 1.311169
• Molar Refractivity: 122.6319 cm^3
• Polarizability: 42.73036 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.12
• LOG S: -1.64
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6