2-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

• ChemBase编号: 563287
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C2N(C(=O)CN3C(=O)CC4(C3)CCCCC4)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C20H29N3O3/c1-14-19(15(2)26-21-14)16-7-6-10-23(16)18(25)12-22-13-20(11-17(22)24)8-4-3-5-9-20/h16H,3-13H2,1-2H3
• InChIKey: FDBXOQHFWSXMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• IUPAC传统名: 2-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• 别名: 2-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.395771
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2608874
• LogD (pH = 7.4): 1.2609274
• Log P: 1.2609279
• 摩尔折射率: 98.7323 cm^3
• 极化性: 37.721172 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3