2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 846210
• Molecular Formular: C14H23ClN4
• Molecular Mass: 282.81222
• Monoisotopic Mass: 282.16112444
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC2(CC1)CNCCC2
• Canonical SMILES: Cc1nn(c(c1CN1CCC2(C1)CCCNC2)Cl)C
• InChI: InChI=1S/C14H23ClN4/c1-11-12(13(15)18(2)17-11)8-19-7-5-14(10-19)4-3-6-16-9-14/h16H,3-10H2,1-2H3
• InChIKey: MKSLQIWQPSVLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4556549
• LogD (pH = 7.4): -1.8712064
• Log P: 0.9576625
• Molar Refractivity: 90.3884 cm^3
• Polarizability: 30.729961 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -1.61
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2