3-ethyl-8-(pent-2-yn-1-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 557502
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)CC#CCC)CC
• Canonical SMILES: CCC#CCN1CCC2(CC1)CN(C(=O)O2)CC
• InChI: InChI=1S/C14H22N2O2/c1-3-5-6-9-15-10-7-14(8-11-15)12-16(4-2)13(17)18-14/h3-4,7-12H2,1-2H3
• InChIKey: BJZYVSIEAGELJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(pent-2-yn-1-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(pent-2-yn-1-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-pent-2-yn-1-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.65970707
• LogD (pH = 7.4): 1.0848764
• Log P: 1.6812946
• 摩尔折射率: 71.6852 cm^3
• 极化性: 27.390802 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.13
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4