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

• ChemBase编号: 378133
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(on1)CC)N1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC2(CC1)CC(=O)N(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H26N4O3/c1-3-17-21-19(22-27-17)23-9-7-20(8-10-23)12-18(25)24(14-20)13-15-5-4-6-16(11-15)26-2/h4-6,11H,3,7-10,12-14H2,1-2H3
• InChIKey: GNAFMHCUVBRURD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.268477
• LogD (pH = 7.4): 2.2684786
• Log P: 2.2684786
• 摩尔折射率: 103.7532 cm^3
• 极化性: 38.638103 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.09
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5