(1R,5S)-6-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 494160
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(N2[C@@H]3C[C@H](C2)CCC3)nc(c2cc(OC)ccc2)cnn1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C17H20N4O/c1-22-15-7-3-5-13(9-15)16-10-18-20-17(19-16)21-11-12-4-2-6-14(21)8-12/h3,5,7,9-10,12,14H,2,4,6,8,11H2,1H3/t12-,14+/m1/s1
• InChIKey: KJYAMCVDLHXDPC-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9782646
• LogD (pH = 7.4): 2.9783406
• Log P: 2.9783416
• 摩尔折射率: 87.3408 cm^3
• 极化性: 33.706154 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: 3.49
• LOG S: -3.42
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 2