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

• ChemBase ID: 345238
• Molecular Formular: C23H34N4
• Molecular Mass: 366.54286
• Monoisotopic Mass: 366.27834711
• SMILES: n1(ncc(c1)CN1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1)C(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C23H34N4/c1-19(2)27-16-22(13-24-27)15-26-11-9-23(18-26)8-5-10-25(17-23)14-21-7-4-6-20(3)12-21/h4,6-7,12-13,16,19H,5,8-11,14-15,17-18H2,1-3H3
• InChIKey: JZKMDZJREGRPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylphenyl)methyl]-2-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[(1-isopropylpyrazol-4-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(1-isopropyl-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): -1.0549371
• LogD (pH = 7.4): 1.504912
• Log P: 3.9015625
• Molar Refractivity: 125.1069 cm^3
• Polarizability: 43.98436 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: 4.26
• LOG S: -3.35
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4