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

• ChemBase编号: 820381
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(CC(=O)N2CCC3(CN(C(=O)CC3)CCc3ccncc3)CC2)nonc1C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)Cc1nonc1C
• InChI: InChI=1S/C21H27N5O3/c1-16-18(24-29-23-16)14-20(28)25-12-7-21(8-13-25)6-2-19(27)26(15-21)11-5-17-3-9-22-10-4-17/h3-4,9-10H,2,5-8,11-15H2,1H3
• InChIKey: MJBXIDNADPXTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07881802
• LogD (pH = 7.4): 0.035738472
• Log P: 0.037474636
• 摩尔折射率: 107.9441 cm^3
• 极化性: 40.846603 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.39
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5