7-[(2,3-dimethoxyphenyl)methyl]-2-(1H-imidazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 855628
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C21H28N4O3/c1-27-18-6-3-5-16(19(18)28-2)12-25-9-4-7-21(20(25)26)8-10-24(14-21)13-17-11-22-15-23-17/h3,5-6,11,15H,4,7-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: QPKHDOIKHFZIBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(1H-imidazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(1H-imidazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(1H-imidazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9086485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3668811
• LogD (pH = 7.4): 0.27065662
• Log P: 1.238684
• Molar Refractivity: 107.1852 cm^3
• Polarizability: 41.467594 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -2.75
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 6