2-(1-ethyl-1H-pyrazole-4-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 863657
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(OC)ccc4)CCC3)CC2)cn(nc1)CC
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C22H30N4O2/c1-3-26-15-19(13-23-26)21(27)25-11-9-22(17-25)8-5-10-24(16-22)14-18-6-4-7-20(12-18)28-2/h4,6-7,12-13,15H,3,5,8-11,14,16-17H2,1-2H3
• InChIKey: CRNAIPDSLTYKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-1H-pyrazole-4-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(1-ethylpyrazole-4-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-7-(3-methoxybenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.69904673
• LogD (pH = 7.4): 1.0534055
• Log P: 2.1704905
• Molar Refractivity: 122.4392 cm^3
• Polarizability: 42.328735 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.6
• LOG S: -3.72
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3