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

• ChemBase编号: 783431
• 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)CCOC)CN(C(=O)CSc2nc(n[nH]2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H25N5O3S/c1-12-17-15(19-18-12)25-10-13(22)21-7-5-16(11-21)4-3-6-20(14(16)23)8-9-24-2/h3-11H2,1-2H3,(H,17,18,19)
• InChIKey: GUIRSFOSUXRXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23968783
• LogD (pH = 7.4): 0.19132723
• Log P: 0.24035606
• 摩尔折射率: 97.2803 cm^3
• 极化性: 36.768986 Å^3
• 极化表面积: 91.42 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: 1
• Log P: 0.28
• LOG S: -3.43
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6