2-(cyclohex-1-en-1-yl)-1-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 715242
• 分子式: C26H27FN2O2
• 平均质量: 418.5031832
• 单一同位素质量: 418.20565633
• SMILES: c12C(N(C(=O)CC3=CCCCC3)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C26H27FN2O2/c1-31-18-11-12-21(22(27)16-18)26-25-20(19-9-5-6-10-23(19)28-25)13-14-29(26)24(30)15-17-7-3-2-4-8-17/h5-7,9-12,16,26,28H,2-4,8,13-15H2,1H3
• InChIKey: UOFFUSSGNQHSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-(1-cyclohexen-1-ylacetyl)-1-(2-fluoro-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.17795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8659835
• LogD (pH = 7.4): 4.8659835
• Log P: 4.8659835
• 摩尔折射率: 120.7352 cm^3
• 极化性: 47.05212 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.78
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3