ethyl 4-(3-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propoxy)benzoate

• ChemBase编号: 440264
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1C(=O)CC2(C1)CCN(CC2)CCCOc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCCCN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C20H28N2O4/c1-2-25-19(24)16-4-6-17(7-5-16)26-13-3-10-22-11-8-20(9-12-22)14-18(23)21-15-20/h4-7H,2-3,8-15H2,1H3,(H,21,23)
• InChIKey: XAMXXJDATSNLDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propoxy)benzoate
• IUPAC传统名: ethyl 4-(3-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propoxy)benzoate
• 别名: ethyl 4-[3-(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)propoxy]benzoate

理论计算性质

JChem

• Acid pKa: 14.5319395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7282697
• LogD (pH = 7.4): -0.13311273
• Log P: 1.4707624
• 摩尔折射率: 99.844 cm^3
• 极化性: 38.8088 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.67
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8