(1S,4S)-2-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 369165
• 分子式: C19H18N4
• 平均质量: 302.37302
• 单一同位素质量: 302.1531466
• SMILES: c1(N2[C@@H]3C[C@@H](C2)CC3)nc(c2c3c(ccc2)cccc3)cnn1
• Canonical SMILES: n1nc(nc(c1)c1cccc2c1cccc2)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H18N4/c1-2-6-16-14(4-1)5-3-7-17(16)18-11-20-22-19(21-18)23-12-13-8-9-15(23)10-13/h1-7,11,13,15H,8-10,12H2/t13-,15-/m0/s1
• InChIKey: MUWRGKFMJVVVCC-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[5-(1-naphthyl)-1,2,4-triazin-3-yl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6808555
• LogD (pH = 7.4): 3.6809201
• Log P: 3.680921
• 摩尔折射率: 92.7268 cm^3
• 极化性: 36.94969 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.85
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2