8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 441077
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(noc1CN1CCC2(OC(=O)NC2)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C18H22N4O3/c1-13-5-2-3-6-14(13)16-20-15(25-21-16)11-22-9-4-7-18(8-10-22)12-19-17(23)24-18/h2-3,5-6H,4,7-12H2,1H3,(H,19,23)
• InChIKey: YVXJNHPWBYYPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.749674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39778122
• LogD (pH = 7.4): 2.105188
• Log P: 2.5732822
• 摩尔折射率: 104.0105 cm^3
• 极化性: 36.036602 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 3.38
• LOG S: -3.58
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3