(4aS,8aR)-2-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-decahydroisoquinoline

• ChemBase编号: 817354
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C19H24FN3O/c20-17-8-4-3-6-15(17)11-18-21-19(24-22-18)13-23-10-9-14-5-1-2-7-16(14)12-23/h3-4,6,8,14,16H,1-2,5,7,9-13H2/t14-,16-/m0/s1
• InChIKey: CFWVQTPHNNANEK-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0506866
• LogD (pH = 7.4): 3.7533648
• Log P: 4.2112794
• 摩尔折射率: 92.6685 cm^3
• 极化性: 34.93609 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 4.16
• LOG S: -3.69
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4