2-benzyl-8-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 609989
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C20H25N5O2S/c1-15-21-19(23-22-15)28-13-18(27)24-9-7-20(8-10-24)11-17(26)25(14-20)12-16-5-3-2-4-6-16/h2-6H,7-14H2,1H3,(H,21,22,23)
• InChIKey: GRKJZAPHVDJEHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6271333
• LogD (pH = 7.4): 1.5787725
• Log P: 1.6278014
• 摩尔折射率: 110.7976 cm^3
• 极化性: 41.91628 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.67
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5