2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 534350
• Molecular Formular: C23H34N4
• Molecular Mass: 366.54286
• Monoisotopic Mass: 366.27834711
• SMILES: c1(c(nn(c1)CC)C)CN1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1)C)C
• InChI: InChI=1S/C23H34N4/c1-4-27-16-22(20(3)24-27)15-26-12-10-23(18-26)9-6-11-25(17-23)14-21-8-5-7-19(2)13-21/h5,7-8,13,16H,4,6,9-12,14-15,17-18H2,1-3H3
• InChIKey: RAJBLHGRNFHHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5516422
• LogD (pH = 7.4): 1.1041288
• Log P: 3.6163576
• Molar Refractivity: 125.2796 cm^3
• Polarizability: 43.9017 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.17
• LOG S: -3.47
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4