8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 341946
• Molecular Formular: C19H31ClN4O2
• Molecular Mass: 382.92804
• Monoisotopic Mass: 382.21355393
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(OC(=O)N(C2)CCC(C)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(CC1)OC(=O)N(C2)CCC(C)C)Cl)C
• InChI: InChI=1S/C19H31ClN4O2/c1-5-16-15(17(20)22(4)21-16)12-23-10-7-19(8-11-23)13-24(18(25)26-19)9-6-14(2)3/h14H,5-13H2,1-4H3
• InChIKey: HUJROWJIDSSJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8467272
• LogD (pH = 7.4): 2.4348235
• Log P: 2.7296174
• Molar Refractivity: 115.2171 cm^3
• Polarizability: 40.338802 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.77
• LOG S: -4.2
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6