N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 719074
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C17H26N4OS/c1-4-14-19-16(21-20-14)23-10-15(22)18-8-7-11-5-6-12-9-13(11)17(12,2)3/h5,12-13H,4,6-10H2,1-3H3,(H,18,22)(H,19,20,21)/t12-,13-/m0/s1
• InChIKey: STNWXKCQFJYOOO-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.246377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1509087
• LogD (pH = 7.4): 3.0955791
• Log P: 3.1516755
• 摩尔折射率: 96.3448 cm^3
• 极化性: 36.38177 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.81
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7