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

• ChemBase ID: 702724
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccccc3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-2-6-20-19(15-24-25-20)22(29)26-13-11-23(12-14-26)10-9-21(28)27(17-23)16-18-7-4-3-5-8-18/h3-5,7-8,15H,2,6,9-14,16-17H2,1H3,(H,24,25)
• InChIKey: NKCYIPACOWLEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.473007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4607632
• LogD (pH = 7.4): 2.460875
• Log P: 2.4609134
• Molar Refractivity: 114.2113 cm^3
• Polarizability: 43.179317 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -4.06
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5