9-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 484241
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H27N5O2/c1-13-12-14(2)22(20-13)9-3-4-15(23)21-10-5-17(6-11-21)16(24)18-7-8-19-17/h12,19H,3-11H2,1-2H3,(H,18,24)
• InChIKey: FNZJZUFAQZGQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.121084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.723779
• LogD (pH = 7.4): -1.239388
• Log P: -1.0287987
• Molar Refractivity: 102.8879 cm^3
• Polarizability: 35.2696 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.18
• LOG S: -2.79
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4