8-{2-[(1-ethyl-1H-indol-3-yl)sulfanyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 561148
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CCC2(CC(=O)NC2)CC1)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)SCC(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C20H25N3O2S/c1-2-22-12-17(15-5-3-4-6-16(15)22)26-13-19(25)23-9-7-20(8-10-23)11-18(24)21-14-20/h3-6,12H,2,7-11,13-14H2,1H3,(H,21,24)
• InChIKey: WNHKIOWIRFYAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(1-ethyl-1H-indol-3-yl)sulfanyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{2-[(1-ethylindol-3-yl)sulfanyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[(1-ethyl-1H-indol-3-yl)thio]acetyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.391766
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3040664
• LogD (pH = 7.4): 1.3040664
• Log P: 1.3040665
• 摩尔折射率: 105.0609 cm^3
• 极化性: 41.559208 Å^3
• 极化表面积: 54.34 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: 1.31
• LOG S: -3.03
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4