8-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 575787
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)c(nns1)CC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1snnc1CC
• InChI: InChI=1S/C17H26N4O3S/c1-3-7-21-11-17(10-13(21)16(23)24)5-8-20(9-6-17)15(22)14-12(4-2)18-19-25-14/h13H,3-11H2,1-2H3,(H,23,24)
• InChIKey: KVIVQHMXLLORLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3548802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.94536674
• LogD (pH = 7.4): -0.94556993
• Log P: -0.9453553
• 摩尔折射率: 96.2684 cm^3
• 极化性: 36.488735 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 0.92
• LOG S: -4.73
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5