2-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 353808
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)NCc1occc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C16H23N3O4/c1-2-19-12-16(23-15(19)21)5-7-18(8-6-16)11-14(20)17-10-13-4-3-9-22-13/h3-4,9H,2,5-8,10-12H2,1H3,(H,17,20)
• InChIKey: DDZVJPHNWKIJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-N-(furan-2-ylmethyl)acetamide
• 别名: 2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.076765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4667498
• LogD (pH = 7.4): -0.24561779
• Log P: -0.14835069
• 摩尔折射率: 83.8102 cm^3
• 极化性: 32.532078 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.53
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5