2-[(1-ethyl-1H-indol-3-yl)sulfanyl]-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 323206
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CCC2(OCCC2)CC1)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)SCC(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C20H26N2O2S/c1-2-21-14-18(16-6-3-4-7-17(16)21)25-15-19(23)22-11-9-20(10-12-22)8-5-13-24-20/h3-4,6-7,14H,2,5,8-13,15H2,1H3
• InChIKey: ADTCQOFJCWQCTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.843777
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3785203
• LogD (pH = 7.4): 2.3785203
• Log P: 2.3785203
• 摩尔折射率: 103.3026 cm^3
• 极化性: 41.05179 Å^3
• 极化表面积: 34.47 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: 0
• Log P: 3.39
• LOG S: -4.71
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4