N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-{3-oxo-2-azaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 694129
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(c(nns1)C)CN(C(=O)CN1C(=O)CC2(C1)CCCCC2)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C16H24N4O2S/c1-12-13(23-18-17-12)9-19(2)15(22)10-20-11-16(8-14(20)21)6-4-3-5-7-16/h3-11H2,1-2H3
• InChIKey: WUJGZTBPZRYSSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.455595
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9524327
• LogD (pH = 7.4): 0.9524337
• Log P: 0.9524337
• 摩尔折射率: 89.0115 cm^3
• 极化性: 33.98258 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.16
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4