(4aS,8aR)-2-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]-decahydroisoquinoline

• ChemBase编号: 483436
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(N2C[C@H]3[C@H](CC2)CCCC3)nc(c2cc(c(cc2)OC)F)cnn1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C19H23FN4O/c1-25-18-7-6-14(10-16(18)20)17-11-21-23-19(22-17)24-9-8-13-4-2-3-5-15(13)12-24/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3/t13-,15-/m0/s1
• InChIKey: QHYQBFLYYZIWCE-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.802572
• LogD (pH = 7.4): 3.80267
• Log P: 3.8026712
• 摩尔折射率: 96.966 cm^3
• 极化性: 37.03198 Å^3
• 极化表面积: 51.14 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: 4.59
• LOG S: -4.98
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 2