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

• ChemBase编号: 427888
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)CSc2nc(n[nH]2)CC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C17H27N5O3S/c1-3-13-18-16(20-19-13)26-11-14(23)22-8-6-17(12-22)5-4-7-21(15(17)24)9-10-25-2/h3-12H2,1-2H3,(H,18,19,20)
• InChIKey: IUFLOVWPJYQMQN-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-methoxyethyl)-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-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-7-(2-methoxyethyl)-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: 1
• LogD (pH = 5.5): 0.88855886
• LogD (pH = 7.4): 0.8332238
• Log P: 0.889326
• 摩尔折射率: 101.9072 cm^3
• 极化性: 38.598557 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.68
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7