7-[(2,3-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 543655
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(OC)ccc4)OC)CCC3)CC2)c(nns1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C21H28N4O3S/c1-15-19(29-23-22-15)20(26)25-11-9-21(14-25)8-5-10-24(13-21)12-16-6-4-7-17(27-2)18(16)28-3/h4,6-7H,5,8-14H2,1-3H3
• InChIKey: GAVJICDNADQKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.34311014
• LogD (pH = 7.4): 1.4154607
• Log P: 2.0806983
• 摩尔折射率: 113.924 cm^3
• 极化性: 43.176365 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.64
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3