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

• ChemBase编号: 456324
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1n(c(nc1c1cnccc1)CCN1[C@@H]2C[C@H](C1)CC2)C(C)(C)C
• Canonical SMILES: CC(n1nc(nc1CCN1C[C@H]2C[C@@H]1CC2)c1cccnc1)(C)C
• InChI: InChI=1S/C19H27N5/c1-19(2,3)24-17(8-10-23-13-14-6-7-16(23)11-14)21-18(22-24)15-5-4-9-20-12-15/h4-5,9,12,14,16H,6-8,10-11,13H2,1-3H3/t14-,16+/m1/s1
• InChIKey: NWSIRTMPVSIARN-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-{2-[1-tert-butyl-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4R)-2-{2-[2-tert-butyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4R*)-2-[2-(1-tert-butyl-3-pyridin-3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5724164
• LogD (pH = 7.4): 1.0372398
• Log P: 2.768099
• 摩尔折射率: 118.3166 cm^3
• 极化性: 37.651493 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.35
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5