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

• ChemBase编号: 855628
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(1H-imidazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(1H-imidazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(1H-imidazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.9086485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3668811
• LogD (pH = 7.4): 0.27065662
• Log P: 1.238684
• 摩尔折射率: 107.1852 cm^3
• 极化性: 41.467594 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.75
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6