1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 392861
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: N1(C(=O)Cn2cncc2)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)Cn1cncc1
• InChI: InChI=1S/C22H30N4O3/c1-28-19-6-3-5-18(21(19)29-2)13-24-10-4-7-22(15-24)8-11-26(16-22)20(27)14-25-12-9-23-17-25/h3,5-6,9,12,17H,4,7-8,10-11,13-16H2,1-2H3
• InChIKey: ZKODUHMNHLGUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(imidazol-1-yl)ethanone
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(1H-imidazol-1-ylacetyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9105544
• LogD (pH = 7.4): 0.3247119
• Log P: 1.1537576
• Molar Refractivity: 111.9303 cm^3
• Polarizability: 43.30825 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.71
• LOG S: -1.89
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4