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

• ChemBase编号: 785676
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3cnccc3)CC2)ncoc1C
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)C(=O)c1ncoc1C
• InChI: InChI=1S/C21H26N4O3/c1-16-19(23-15-28-16)20(27)24-11-7-21(8-12-24)6-4-18(26)25(14-21)10-5-17-3-2-9-22-13-17/h2-3,9,13,15H,4-8,10-12,14H2,1H3
• InChIKey: MEGKDCMAWKHVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methyl-1,3-oxazole-4-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-methyl-1,3-oxazole-4-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2-(2-pyridin-3-ylethyl)-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): 0.3876658
• LogD (pH = 7.4): 0.4772412
• Log P: 0.4785465
• 摩尔折射率: 104.7897 cm^3
• 极化性: 39.65375 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -1.74
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4