8-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 784326
• Molecular Formular: C18H29ClN4O2
• Molecular Mass: 368.90146
• Monoisotopic Mass: 368.19790387
• SMILES: N1(C(=O)CCC2(C1)CN(CCn1ncc(c1)Cl)CCC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCCN(C2)CCn2ncc(c2)Cl)CCC1=O
• InChI: InChI=1S/C18H29ClN4O2/c1-25-11-3-8-22-15-18(6-4-17(22)24)5-2-7-21(14-18)9-10-23-13-16(19)12-20-23/h12-13H,2-11,14-15H2,1H3
• InChIKey: WWSGEJDDEOKOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.67
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 2.08

JChem

• Molar Refractivity: 110.7023 cm^3
• Polarizability: 38.57756 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3649921
• LogD (pH = 7.4): 0.39610153
• Log P: 1.0772301