2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 695242
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CSc2nc(n[nH]2)CC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C16H25N5O3S/c1-2-12-17-15(19-18-12)25-10-13(23)21-7-5-16(11-21)4-3-6-20(8-9-22)14(16)24/h22H,2-11H2,1H3,(H,17,18,19)
• InChIKey: LCWVVHMGXXPZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3156797
• LogD (pH = 7.4): 0.26034468
• Log P: 0.3164468
• 摩尔折射率: 97.156 cm^3
• 极化性: 36.699497 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.34
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 6