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

• ChemBase ID: 616825
• Molecular Formular: C24H36N4O2
• Molecular Mass: 412.56824
• Monoisotopic Mass: 412.28382641
• SMILES: n1(ncc(c1)CN1CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1)C(C)C
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC2(C1)CCN(C2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C24H36N4O2/c1-19(2)28-15-20(13-25-28)14-27-12-10-24(18-27)9-6-11-26(17-24)16-21-7-5-8-22(29-3)23(21)30-4/h5,7-8,13,15,19H,6,9-12,14,16-18H2,1-4H3
• InChIKey: UOPYWSHBHCOWHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(1-isopropylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3694868
• LogD (pH = 7.4): 1.3930802
• Log P: 3.0727985
• Molar Refractivity: 132.9921 cm^3
• Polarizability: 47.21983 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.42
• LOG S: -2.8
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 4