N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 318518
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(c(nns1)C)CN(C(=O)CN1C(=O)CC2(C1)CCN(CC2)C)C
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)CC(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C16H25N5O2S/c1-12-13(24-18-17-12)9-20(3)15(23)10-21-11-16(8-14(21)22)4-6-19(2)7-5-16/h4-11H2,1-3H3
• InChIKey: AFLBCZSWLQLCNB-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-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide
• 别名: N-methyl-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.455595
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8248153
• LogD (pH = 7.4): -2.1896708
• Log P: -0.6744427
• 摩尔折射率: 93.5356 cm^3
• 极化性: 35.51202 Å^3
• 极化表面积: 69.64 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: 0
• Log P: 0.38
• LOG S: -2.09
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4