2-[2-(1H-imidazol-4-yl)ethyl]-9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 599575
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)c(nns1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C18H24N6O2S/c1-13-16(27-22-21-13)17(26)23-8-5-18(6-9-23)4-2-15(25)24(11-18)7-3-14-10-19-12-20-14/h10,12H,2-9,11H2,1H3,(H,19,20)
• InChIKey: JBLGEGHRGCUUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8562044
• LogD (pH = 7.4): -0.119189344
• Log P: -0.06718349
• 摩尔折射率: 102.5101 cm^3
• 极化性: 38.38844 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.89
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4