1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 546765
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: n1c(c(nnc1SCC(=O)N1CC2(N(CC1)C)CCN(CC2)C)C)O
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CSc1nnc(c(n1)O)C
• InChI: InChI=1S/C16H26N6O2S/c1-12-14(24)17-15(19-18-12)25-10-13(23)22-9-8-21(3)16(11-22)4-6-20(2)7-5-16/h4-11H2,1-3H3,(H,17,19,24)
• InChIKey: DIFHIWZCOKOWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
• 别名: 3-{[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]thio}-6-methyl-1,2,4-triazin-5-ol

理论计算性质

JChem

• Acid pKa: 8.952025
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.2209387
• LogD (pH = 7.4): -2.168583
• Log P: -0.59601563
• 摩尔折射率: 101.415 cm^3
• 极化性: 38.056023 Å^3
• 极化表面积: 85.69 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: 7
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.34
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3