8-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 515028
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cn2nc(cc2N)C)CCC1=O
• InChI: InChI=1S/C17H27N5O2/c1-3-20-11-17(7-5-15(20)23)6-4-8-21(12-17)16(24)10-22-14(18)9-13(2)19-22/h9H,3-8,10-12,18H2,1-2H3
• InChIKey: SYBAAHGBLKIIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71435374
• LogD (pH = 7.4): -0.69180256
• Log P: -0.69150734
• Molar Refractivity: 102.9635 cm^3
• Polarizability: 34.964985 Å^3
• Polar Surface Area: 84.46 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.53
• LOG S: -2.08
• Polar Surface Area: 84.46 Å^2