7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 335936
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(ccc(c4)OC)F)CCC3)CC2)[nH]c2c(c1)cccc2
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cc2c([nH]1)cccc2)F
• InChI: InChI=1S/C25H28FN3O2/c1-31-20-7-8-21(26)19(13-20)15-28-11-4-9-25(16-28)10-12-29(17-25)24(30)23-14-18-5-2-3-6-22(18)27-23/h2-3,5-8,13-14,27H,4,9-12,15-17H2,1H3
• InChIKey: UODNSYKWWVFQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(1H-indol-2-ylcarbonyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 12.32933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.33166
• LogD (pH = 7.4): 3.0467868
• Log P: 3.5472875
• 摩尔折射率: 119.9676 cm^3
• 极化性: 46.770294 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.24
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3