8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 449347
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(onc1COC)CN1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: COCc1noc(n1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O3/c1-27-13-17-22-18(28-23-17)12-24-10-4-7-20(14-24)8-6-19(26)25(15-20)11-16-5-2-3-9-21-16/h2-3,5,9H,4,6-8,10-15H2,1H3
• InChIKey: ZPQNYZXMHZIBDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3892377
• LogD (pH = 7.4): 0.8429009
• Log P: 0.93953156
• 摩尔折射率: 104.5632 cm^3
• 极化性: 40.071854 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.31
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6