7-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 617543
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: n1c(noc1CN1CC2(OC(=O)N(C2)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H17ClN4O3/c1-20-9-16(23-15(20)22)6-7-21(10-16)8-13-18-14(19-24-13)11-2-4-12(17)5-3-11/h2-5H,6-10H2,1H3
• InChIKey: CUYBLTOUHWUTAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84562254
• LogD (pH = 7.4): 2.188192
• Log P: 2.3246512
• 摩尔折射率: 99.1608 cm^3
• 极化性: 34.354668 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.42
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3