3-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 728373
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(C2N(C(=O)CN3C(=O)OC4(C3)CCNCC4)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C18H26N4O4/c1-12-16(13(2)26-20-12)14-4-3-9-22(14)15(23)10-21-11-18(25-17(21)24)5-7-19-8-6-18/h14,19H,3-11H2,1-2H3
• InChIKey: JIRAVWUHSRJQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.305336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7609248
• LogD (pH = 7.4): -2.8232987
• Log P: -0.5637357
• 摩尔折射率: 94.6671 cm^3
• 极化性: 36.314667 Å^3
• 极化表面积: 87.91 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: 0.83
• LOG S: -2.55
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3