3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine

• ChemBase编号: 693051
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(nc(cnc1C)C)Oc1c(c(CN2CCCC2)ccc1)F
• Canonical SMILES: Cc1cnc(c(n1)Oc1cccc(c1F)CN1CCCC1)C
• InChI: InChI=1S/C17H20FN3O/c1-12-10-19-13(2)17(20-12)22-15-7-5-6-14(16(15)18)11-21-8-3-4-9-21/h5-7,10H,3-4,8-9,11H2,1-2H3
• InChIKey: OVQJILHFZGKQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
• IUPAC传统名: 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
• 别名: 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10185156
• LogD (pH = 7.4): 1.834159
• Log P: 2.3852823
• 摩尔折射率: 83.7816 cm^3
• 极化性: 32.055454 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.71
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4