9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 423819
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C23H33N5O/c1-22(2,3)20-14-19(25-26-20)16-27-12-8-23(9-13-27)7-4-21(29)28(17-23)15-18-5-10-24-11-6-18/h5-6,10-11,14H,4,7-9,12-13,15-17H2,1-3H3,(H,25,26)
• InChIKey: JFSJKBCYUZJGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11283717
• LogD (pH = 7.4): 1.8331624
• Log P: 2.1567
• Molar Refractivity: 115.9271 cm^3
• Polarizability: 44.64688 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -2.4
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5