(1S,4R)-2-{2-[3-(ethoxymethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 432222
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(c(nc(n1)COCC)CCN1[C@@H]2C[C@H](C1)CC2)c1ncccc1
• Canonical SMILES: CCOCc1nn(c(n1)CCN1C[C@H]2C[C@@H]1CC2)c1ccccn1
• InChI: InChI=1S/C18H25N5O/c1-2-24-13-16-20-18(23(21-16)17-5-3-4-9-19-17)8-10-22-12-14-6-7-15(22)11-14/h3-5,9,14-15H,2,6-8,10-13H2,1H3/t14-,15+/m1/s1
• InChIKey: HIWIOMDTUVIZMY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-{2-[3-(ethoxymethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4R)-2-{2-[5-(ethoxymethyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4R*)-2-{2-[3-(ethoxymethyl)-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.72493476
• LogD (pH = 7.4): 0.9995899
• Log P: 2.4077055
• 摩尔折射率: 94.6981 cm^3
• 极化性: 35.892437 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.27
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7