2-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 661595
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C20H24FN3O3/c1-22-16-4-3-15(21)11-14(16)12-17(22)18(26)24-8-6-20(13-24)5-2-7-23(9-10-25)19(20)27/h3-4,11-12,25H,2,5-10,13H2,1H3
• InChIKey: JSLJFWNWMQPBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-fluoro-1-methylindole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-fluoro-1-methyl-1H-indol-2-yl)carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91818607
• LogD (pH = 7.4): 0.91818637
• Log P: 0.91818637
• 摩尔折射率: 99.9121 cm^3
• 极化性: 38.5991 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.21
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3