7-[(3-methoxyphenyl)methyl]-2-(1-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 503408
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4cc(OC)ccc4)CCC3)CC2)n(ncc1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccnn1C
• InChI: InChI=1S/C21H26N4O3/c1-23-18(7-10-22-23)19(26)25-12-9-21(15-25)8-4-11-24(20(21)27)14-16-5-3-6-17(13-16)28-2/h3,5-7,10,13H,4,8-9,11-12,14-15H2,1-2H3
• InChIKey: VVSOYSQHOZKMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methoxyphenyl)methyl]-2-(1-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(3-methoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(3-methoxybenzyl)-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1377952
• LogD (pH = 7.4): 1.1378101
• Log P: 1.1378103
• Molar Refractivity: 117.3994 cm^3
• Polarizability: 40.193832 Å^3
• Polar Surface Area: 67.67 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: 0.9
• LOG S: -3.34
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3