1-(4-{1-oxa-8-azaspiro[4.6]undecan-8-ylmethyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 345737
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: c1(scc(c1)CN1CCC2(OCCC2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C16H23NO2S/c1-13(18)15-10-14(12-20-15)11-17-7-2-4-16(6-8-17)5-3-9-19-16/h10,12H,2-9,11H2,1H3
• InChIKey: NIRZKADRXCXUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-oxa-8-azaspiro[4.6]undecan-8-ylmethyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-oxa-8-azaspiro[4.6]undecan-8-ylmethyl}thiophen-2-yl)ethanone
• 别名: 1-[4-(1-oxa-8-azaspiro[4.6]undec-8-ylmethyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36098963
• LogD (pH = 7.4): 1.410703
• Log P: 2.1932864
• 摩尔折射率: 82.4441 cm^3
• 极化性: 31.906021 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 2.51
• LOG S: -2.48
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3