2-acetyl-8-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 386706
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(nns1)C(C)C)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1snnc1C(C)C
• InChI: InChI=1S/C17H26N4O3S/c1-11(2)15-14(25-19-18-15)9-20-6-4-17(5-7-20)8-13(16(23)24)21(10-17)12(3)22/h11,13H,4-10H2,1-3H3,(H,23,24)
• InChIKey: YPFQWUJQTWKVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5305865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4072746
• LogD (pH = 7.4): -1.4966274
• Log P: -1.4076221
• 摩尔折射率: 95.5124 cm^3
• 极化性: 36.675526 Å^3
• 极化表面积: 86.63 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.67
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4