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

• ChemBase编号: 562699
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)c2[nH]ccc2)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C19H24N4O3/c1-13-15(14(2)26-21-13)11-23-12-19(10-17(23)24)5-8-22(9-6-19)18(25)16-4-3-7-20-16/h3-4,7,20H,5-6,8-12H2,1-2H3
• InChIKey: QXQJIRZTOKPCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(1H-pyrrol-2-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.760791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13100539
• LogD (pH = 7.4): 0.13104744
• Log P: 0.13104816
• 摩尔折射率: 97.923 cm^3
• 极化性: 36.351868 Å^3
• 极化表面积: 82.44 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: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.25
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3