8-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 331355
• Molecular Formular: C15H21ClN4O3
• Molecular Mass: 340.80524
• Monoisotopic Mass: 340.13021823
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C15H21ClN4O3/c1-10-11(16)12(17-19(10)3)13(21)20-7-4-5-15(6-8-20)9-18(2)14(22)23-15/h4-9H2,1-3H3
• InChIKey: MTWASTHWACSEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0311519
• LogD (pH = 7.4): 1.0311526
• Log P: 1.0311527
• Molar Refractivity: 97.3268 cm^3
• Polarizability: 32.578365 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.44
• LOG S: -2.06
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 1