7-[(3-methoxyphenyl)methyl]-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 781636
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(Cc2n(ccn2)C)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1nccn1C
• InChI: InChI=1S/C21H28N4O2/c1-23-12-9-22-19(23)15-24-11-8-21(16-24)7-4-10-25(20(21)26)14-17-5-3-6-18(13-17)27-2/h3,5-6,9,12-13H,4,7-8,10-11,14-16H2,1-2H3
• InChIKey: ALJWTWHQMGZWJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77497077
• LogD (pH = 7.4): 0.8944289
• Log P: 1.6117259
• 摩尔折射率: 105.4679 cm^3
• 极化性: 40.702686 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.09
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4