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

• ChemBase ID: 770179
• Molecular Formular: C21H29FN4
• Molecular Mass: 356.4801632
• Monoisotopic Mass: 356.23762517
• SMILES: c1(c(n(nc1)C)C)CN1CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCCC2(C1)CCN(C2)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H29FN4/c1-17-19(12-23-24(17)2)14-26-11-9-21(16-26)8-5-10-25(15-21)13-18-6-3-4-7-20(18)22/h3-4,6-7,12H,5,8-11,13-16H2,1-2H3
• InChIKey: MDDCJXHFLOVJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6659601
• LogD (pH = 7.4): 1.0342015
• Log P: 2.9570212
• Molar Refractivity: 116.2644 cm^3
• Polarizability: 39.90782 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -2.71
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4