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

• ChemBase编号: 321511
• 分子式: C25H22FN3O2S
• 平均质量: 447.5244832
• 单一同位素质量: 447.14167618
• SMILES: c12C(N(C(=O)CSc3ncccc3)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C25H22FN3O2S/c1-31-16-9-10-19(20(26)14-16)25-24-18(17-6-2-3-7-21(17)28-24)11-13-29(25)23(30)15-32-22-8-4-5-12-27-22/h2-10,12,14,25,28H,11,13,15H2,1H3
• InChIKey: VMQONZQWQLRDBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3348556
• LogD (pH = 7.4): 4.3376665
• Log P: 4.3377028
• 摩尔折射率: 124.6699 cm^3
• 极化性: 48.723957 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.61
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4