3-(2-ethylbutyl)-8-[3-(pyridin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 717747
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1cnccc1)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)CCc1cccnc1)CC
• InChI: InChI=1S/C21H31N3O3/c1-3-17(4-2)15-24-16-21(27-20(24)26)9-12-23(13-10-21)19(25)8-7-18-6-5-11-22-14-18/h5-6,11,14,17H,3-4,7-10,12-13,15-16H2,1-2H3
• InChIKey: AHBZNVMCMSFCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-[3-(pyridin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-[3-(pyridin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-(3-pyridin-3-ylpropanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.145064
• LogD (pH = 7.4): 2.2356536
• Log P: 2.2369757
• 摩尔折射率: 103.638 cm^3
• 极化性: 40.552467 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.33
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7