2-methyl-9-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 693545
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(noc1c1ccc(cc1)C)CN1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)c1onc(n1)CN1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C20H26N4O2/c1-15-3-5-16(6-4-15)19-21-17(22-26-19)13-24-11-9-20(10-12-24)8-7-18(25)23(2)14-20/h3-6H,7-14H2,1-2H3
• InChIKey: RYNFBYRSXBWGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3314749
• LogD (pH = 7.4): 2.6033611
• Log P: 2.715124
• 摩尔折射率: 112.0324 cm^3
• 极化性: 39.011547 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.23
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3