N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoacetamide

• ChemBase编号: 657507
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)C(=O)Nc2sc(nn2)CC)CC1
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C15H21N5O3S/c1-3-10-17-18-14(24-10)16-11(21)12(22)20-8-6-15(9-20)5-4-7-19(2)13(15)23/h3-9H2,1-2H3,(H,16,18,21)
• InChIKey: LFISEMUGOHYEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoacetamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoacetamide
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 9.700412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04573818
• LogD (pH = 7.4): 0.043704733
• Log P: 0.045765553
• 摩尔折射率: 90.8165 cm^3
• 极化性: 33.440517 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.7
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3