2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 352307
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4cc(ccc4)C)CCC3)CC2)c(nns1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C20H24N4O2S/c1-14-5-3-6-16(11-14)12-23-9-4-7-20(19(23)26)8-10-24(13-20)18(25)17-15(2)21-22-27-17/h3,5-6,11H,4,7-10,12-13H2,1-2H3
• InChIKey: SGGHKCVUNBOLMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-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): 2.3135886
• LogD (pH = 7.4): 2.313589
• Log P: 2.313589
• 摩尔折射率: 105.8701 cm^3
• 极化性: 39.58566 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.81
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3