2-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 659083
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-17-12-20(23-24(17)2)21(27)26-11-9-22(16-26)8-5-10-25(15-22)14-18-6-4-7-19(13-18)28-3/h4,6-7,12-13H,5,8-11,14-16H2,1-3H3
• InChIKey: KQZCRFFOXNXROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(1,5-dimethylpyrazole-3-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-7-(3-methoxybenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.45811996
• LogD (pH = 7.4): 1.296723
• Log P: 2.399094
• Molar Refractivity: 122.4683 cm^3
• Polarizability: 42.254326 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -3.79
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3