3-(4-chloro-1H-pyrazol-1-yl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one

• ChemBase ID: 565314
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)CC2(COCC2)CCC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C14H20ClN3O2/c15-12-8-16-18(9-12)6-2-13(19)17-5-1-3-14(10-17)4-7-20-11-14/h8-9H,1-7,10-11H2
• InChIKey: NUSNNWZBYZGPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one
• Synonyms: 7-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84270346
• LogD (pH = 7.4): 0.8427182
• Log P: 0.84271836
• Molar Refractivity: 87.9718 cm^3
• Polarizability: 29.794743 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.42
• LOG S: -2.89
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3