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

• ChemBase编号: 704922
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: n1c(onc1COC)CN1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H29N5O3/c1-28-15-18-23-19(29-24-18)14-25-12-8-21(9-13-25)7-5-20(27)26(16-21)11-6-17-4-2-3-10-22-17/h2-4,10H,5-9,11-16H2,1H3
• InChIKey: YNNGGTCXDFWRJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2-pyridin-2-ylethyl)-2,9-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): -0.5147554
• LogD (pH = 7.4): 0.85396487
• Log P: 0.98437226
• 摩尔折射率: 109.4166 cm^3
• 极化性: 41.908443 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.46
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7