1-[4-({3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 782880
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: c1(scc(c1)CN1CCC2(OCC(C2)O)CC1)C(=O)C
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H21NO3S/c1-11(17)14-6-12(10-20-14)8-16-4-2-15(3-5-16)7-13(18)9-19-15/h6,10,13,18H,2-5,7-9H2,1H3
• InChIKey: JZRGMMXLECHDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-{4-[(3-hydroxy-1-oxa-8-azaspiro[4.5]dec-8-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.2630625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3567225
• LogD (pH = 7.4): 0.2323584
• Log P: 0.52822614
• 摩尔折射率: 79.1174 cm^3
• 极化性: 30.709536 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.0
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3