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

• ChemBase编号: 374135
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(on1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1noc(n1)C)C
• InChI: InChI=1S/C16H26N4O3/c1-4-5-12(2)20-11-16(22-15(20)21)6-8-19(9-7-16)10-14-17-13(3)23-18-14/h12H,4-11H2,1-3H3
• InChIKey: YOFIVDNUFACAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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): 1.1112982
• LogD (pH = 7.4): 1.6500716
• Log P: 1.6639057
• 摩尔折射率: 86.7271 cm^3
• 极化性: 33.1625 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: 2.2
• LOG S: -2.42
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5