8-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 751824
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C16H25N5O3S/c1-3-12-17-15(19-18-12)25-9-13(22)21-6-4-16(5-7-21)8-11(14(23)24)20(2)10-16/h11H,3-10H2,1-2H3,(H,23,24)(H,17,18,19)
• InChIKey: XNVAZECRXRVEOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5829723
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7994955
• LogD (pH = 7.4): -1.8555859
• Log P: -1.7990677
• 摩尔折射率: 97.0163 cm^3
• 极化性: 36.89882 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -4.46
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5