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

• ChemBase编号: 494884
• 分子式: C13H20N6O2S
• 平均质量: 324.4019
• 单一同位素质量: 324.13684491
• SMILES: c1(n(nnn1)C)SCC(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)CSc1nnnn1C
• InChI: InChI=1S/C13H20N6O2S/c1-17-9-13(7-10(17)20)3-5-19(6-4-13)11(21)8-22-12-14-15-16-18(12)2/h3-9H2,1-2H3
• InChIKey: VYAVMFVQQSCLFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.7388
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0877877
• LogD (pH = 7.4): -1.0877875
• Log P: -1.0877875
• 摩尔折射率: 96.1757 cm^3
• 极化性: 31.564196 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.77
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3