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

• ChemBase编号: 626567
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(noc1CCC(=O)N1CCC2(OC(=O)N(C2)C)CC1)c1ccccc1
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4O4/c1-22-13-19(26-18(22)25)9-11-23(12-10-19)16(24)8-7-15-20-17(21-27-15)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
• InChIKey: JFXWJYKKKNRCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-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): 1.4176521
• LogD (pH = 7.4): 1.4176522
• Log P: 1.4176522
• 摩尔折射率: 108.3013 cm^3
• 极化性: 37.672962 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.9
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4