9-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 357676
• Molecular Formular: C20H33ClN4O2
• Molecular Mass: 396.95462
• Monoisotopic Mass: 396.229204
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2c(CC)nn(c2Cl)C)CCC1=O
• InChI: InChI=1S/C20H33ClN4O2/c1-4-17-16(19(21)23(2)22-17)14-24-11-8-20(9-12-24)7-6-18(26)25(15-20)10-5-13-27-3/h4-15H2,1-3H3
• InChIKey: UWSHOPYEUFIMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9439528
• LogD (pH = 7.4): 0.79946774
• Log P: 1.3909916
• Molar Refractivity: 120.5994 cm^3
• Polarizability: 42.174732 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -3.81
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7