2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[6-(1-hydroxyethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 519708
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2nc(C(O)C)ccc2)CC3)c(onc1C)C
• Canonical SMILES: CC(c1cccc(n1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)O
• InChI: InChI=1S/C21H28N4O3/c1-14-17(16(3)28-23-14)12-25-13-21(11-20(25)27)7-9-24(10-8-21)19-6-4-5-18(22-19)15(2)26/h4-6,15,26H,7-13H2,1-3H3
• InChIKey: VAERZPXHEIVFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[6-(1-hydroxyethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[6-(1-hydroxyethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-[6-(1-hydroxyethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.158147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62359935
• LogD (pH = 7.4): 1.185493
• Log P: 1.2008858
• 摩尔折射率: 107.7877 cm^3
• 极化性: 40.320114 Å^3
• 极化表面积: 82.7 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: 1
• Log P: 0.38
• LOG S: -2.33
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4