3-{[3-(adamantan-1-yl)-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 724553
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: c1(nn(c(n1)CC1CS(=O)(=O)CC1)C(C)C)C12CC3CC(C2)CC(C1)C3
• Canonical SMILES: CC(n1nc(nc1CC1CCS(=O)(=O)C1)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C20H31N3O2S/c1-13(2)23-18(8-14-3-4-26(24,25)12-14)21-19(22-23)20-9-15-5-16(10-20)7-17(6-15)11-20/h13-17H,3-12H2,1-2H3
• InChIKey: YFYJHRSBELLDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(adamantan-1-yl)-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[5-(adamantan-1-yl)-2-isopropyl-1,2,4-triazol-3-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 3-(1-adamantyl)-5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-isopropyl-1H-1,2,4-triazole

理论计算性质

JChem

• 极化性: 40.513546 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.855482
• LogD (pH = 7.4): 2.8555264
• Log P: 2.855527
• 摩尔折射率: 114.1149 cm^3

Provided by Chembridge

• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.04