(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 524480
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: C(=O)(N1[C@@H](C=CC[C@H]1CC=C)C)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C17H20N4O2S/c1-3-5-13-7-4-6-12(2)21(13)16(22)15-9-8-14(23-15)10-24-17-18-11-19-20-17/h3-4,6,8-9,11-13H,1,5,7,10H2,2H3,(H,18,19,20)/t12-,13-/m1/s1
• InChIKey: NDUZRHSETWBQRK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-2-methyl-6-(prop-2-en-1-yl)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.090068
• LogD (pH = 7.4): 2.0763445
• Log P: 2.0904243
• 摩尔折射率: 98.5285 cm^3
• 极化性: 35.85459 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.0
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6