9-(3-propyl-1H-pyrazole-4-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 668947
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncccc3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C22H29N5O2/c1-2-5-19-18(14-24-25-19)21(29)26-12-9-22(10-13-26)8-7-20(28)27(16-22)15-17-6-3-4-11-23-17/h3-4,6,11,14H,2,5,7-10,12-13,15-16H2,1H3,(H,24,25)
• InChIKey: NXDJJHMYXQSBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-propyl-1H-pyrazole-4-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(3-propyl-1H-pyrazole-4-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.473007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3068765
• LogD (pH = 7.4): 1.324447
• Log P: 1.3247129
• Molar Refractivity: 111.5322 cm^3
• Polarizability: 42.29183 Å^3
• Polar Surface Area: 82.19 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: 0.83
• LOG S: -1.49
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5