2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-hydroxypyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 837979
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)c2c(nccc2)O)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)C(=O)c1cccnc1O
• InChI: InChI=1S/C20H24N4O4/c1-13-16(14(2)28-22-13)11-24-12-20(10-17(24)25)5-8-23(9-6-20)19(27)15-4-3-7-21-18(15)26/h3-4,7H,5-6,8-12H2,1-2H3,(H,21,26)
• InChIKey: GQEYHGMKSQSQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-hydroxypyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-hydroxypyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[(2-hydroxypyridin-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.018019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85430837
• LogD (pH = 7.4): 0.85335124
• Log P: 0.8543827
• 摩尔折射率: 103.4242 cm^3
• 极化性: 38.384705 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.49
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3