1-[4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 477347
• 分子式: C16H23NO3S
• 平均质量: 309.42372
• 单一同位素质量: 309.1398646
• SMILES: c1(scc(c1)CN1CCC2(CC1)OCCCC2O)C(=O)C
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H23NO3S/c1-12(18)14-9-13(11-21-14)10-17-6-4-16(5-7-17)15(19)3-2-8-20-16/h9,11,15,19H,2-8,10H2,1H3
• InChIKey: HIXDWRUGHOHKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-{4-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 13.937775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6063392
• LogD (pH = 7.4): 0.8524916
• Log P: 1.0455889
• 摩尔折射率: 83.762 cm^3
• 极化性: 32.544617 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: 2.46
• LOG S: -2.55
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3