2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase编号: 371544
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1c([nH]nc1CC)SCC(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CSc1[nH]nc(n1)CC)C
• InChI: InChI=1S/C15H22N4OS/c1-4-7-12-9-6-8-11(3)19(12)14(20)10-21-15-16-13(5-2)17-18-15/h4,6,8,11-12H,1,5,7,9-10H2,2-3H3,(H,16,17,18)/t11-,12-/m1/s1
• InChIKey: ACKFKQFHIRCOQM-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]ethanone
• 别名: (2R*,6R*)-2-allyl-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 8.246326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1215944
• LogD (pH = 7.4): 3.066259
• Log P: 3.1223614
• 摩尔折射率: 89.3621 cm^3
• 极化性: 33.184944 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6