2-butyl-8-(trimethyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 737766
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCCC)CCC2)c(nn(c1C)C)C
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2c(C)nn(c2C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-5-6-11-23-13-20(10-8-17(23)25)9-7-12-24(14-20)19(26)18-15(2)21-22(4)16(18)3/h5-14H2,1-4H3
• InChIKey: DHLJCBMJACINNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-(trimethyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-(trimethylpyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3938926
• LogD (pH = 7.4): 1.3943734
• Log P: 1.3943796
• Molar Refractivity: 114.4561 cm^3
• Polarizability: 38.965458 Å^3
• Polar Surface Area: 58.44 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: 1.65
• LOG S: -3.24
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4