8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 378378
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nnc(o1)CC)CC2)CCc1ccccc1
• Canonical SMILES: CCc1nnc(o1)CN1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-2-17-21-22-18(26-17)14-23-12-9-20(10-13-23)15-24(19(25)27-20)11-8-16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3
• InChIKey: YCEHUXWWURACJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25957334
• LogD (pH = 7.4): 1.3611511
• Log P: 1.431219
• 摩尔折射率: 102.555 cm^3
• 极化性: 39.03889 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.44
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6