(1R,2S,6R,7S)-4-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 373200
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1ccc(o1)CSc1[nH]cnn1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C18H22N4O2S/c23-17(16-6-5-13(24-16)9-25-18-19-10-20-21-18)22-7-14-11-1-2-12(4-3-11)15(14)8-22/h5-6,10-12,14-15H,1-4,7-9H2,(H,19,20,21)/t11-,12+,14-,15+
• InChIKey: IKKJZNAXWCXFPO-CUFDPUGPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-4-azatricyclo[5.2.2.0~2,6~]undecane

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): 1.6209298
• LogD (pH = 7.4): 1.6072062
• Log P: 1.621286
• 摩尔折射率: 98.5962 cm^3
• 极化性: 36.742535 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.55
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4