5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(3-fluorophenyl)-1,3-oxazole-4-carbonitrile

• ChemBase编号: 223102
• 分子式: C25H27FN4O
• 平均质量: 418.5064832
• 单一同位素质量: 418.21688972
• SMILES: c1(c(nc(o1)c1cc(F)ccc1)C#N)N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1
• Canonical SMILES: N#Cc1nc(oc1N1CCCC2=C[C@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)c1cccc(c1)F
• InChI: InChI=1S/C25H27FN4O/c26-20-7-3-5-17(13-20)24-28-21(14-27)25(31-24)30-10-4-6-16-11-18-12-19(23(16)30)15-29-9-2-1-8-22(18)29/h3,5,7,11,13,18-19,22-23H,1-2,4,6,8-10,12,15H2/t18-,19+,22+,23+/m0/s1
• InChIKey: OIWQJGPNXMRMRG-TWRVUUBYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-(3-fluorophenyl)-1,3-oxazole-4-carbonitrile
• IUPAC传统名: 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-(3-fluorophenyl)-1,3-oxazole-4-carbonitrile

登记号

• PubChem SID: 164279012
• PubChem CID: 45490694

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0396751
• LogD (pH = 7.4): 2.4678288
• Log P: 4.365146
• 摩尔折射率: 128.2246 cm^3
• 极化性: 45.20822 Å^3
• 极化表面积: 56.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds