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

• ChemBase编号: 578734
• 分子式: C15H26N6OS
• 平均质量: 338.47154
• 单一同位素质量: 338.18888048
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H26N6OS/c1-12-16-14(18-17-12)23-10-13(22)21-9-8-20(3)15(11-21)4-6-19(2)7-5-15/h4-11H2,1-3H3,(H,16,17,18)
• InChIKey: JFIXDEKCBPTPSU-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-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 1,9-dimethyl-4-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 8.221229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.667731
• LogD (pH = 7.4): -1.5884832
• Log P: -0.96173465
• 摩尔折射率: 95.0147 cm^3
• 极化性: 36.007103 Å^3
• 极化表面积: 68.36 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.56
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3