ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

• ChemBase编号: 686657
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(noc1CN1CC2(CN(C(=O)OCC)CCC2)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCCC2(C1)CCN(C2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-2-26-19(25)24-11-6-9-20(15-24)10-12-23(14-20)13-17-21-18(22-27-17)16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3
• InChIKey: VRWYCIXNNVRSFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
• IUPAC传统名: ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
• 别名: ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1419417
• LogD (pH = 7.4): 2.7632554
• Log P: 3.0921295
• 摩尔折射率: 113.3799 cm^3
• 极化性: 39.788483 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.87
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5