(4aS,8aR)-2-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-decahydroisoquinoline

• ChemBase编号: 325148
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C19H23FN4O/c20-17-7-5-14(6-8-17)11-24-13-18(21-22-24)19(25)23-10-9-15-3-1-2-4-16(15)12-23/h5-8,13,15-16H,1-4,9-12H2/t15-,16-/m0/s1
• InChIKey: ZABDRYRWIMFRIK-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4990172
• LogD (pH = 7.4): 3.4990172
• Log P: 3.4990172
• 摩尔折射率: 105.2092 cm^3
• 极化性: 35.258358 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.81
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3