2-(4-chloro-1H-pyrazol-1-yl)-1-{2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one

• ChemBase ID: 521705
• Molecular Formular: C13H19ClN4O
• Molecular Mass: 282.76916
• Monoisotopic Mass: 282.12473893
• SMILES: n1(ncc(c1)Cl)CC(=O)N1CC2(CC1)CNCCC2
• Canonical SMILES: Clc1cnn(c1)CC(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C13H19ClN4O/c14-11-6-16-18(7-11)8-12(19)17-5-3-13(10-17)2-1-4-15-9-13/h6-7,15H,1-5,8-10H2
• InChIKey: NCUSLLUQMOPUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)-1-{2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)-1-{2,7-diazaspiro[4.5]decan-2-yl}ethanone
• Synonyms: 2-[(4-chloro-1H-pyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9360988
• LogD (pH = 7.4): -2.321293
• Log P: 0.28827775
• Molar Refractivity: 84.9533 cm^3
• Polarizability: 28.763777 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.36
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2