ethyl 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 612785
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: c1(nc(co1)C(=O)OCC)N1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2occ(n2)C(=O)OCC)CCC1=O
• InChI: InChI=1S/C18H27N3O5/c1-2-25-16(24)14-11-26-17(19-14)21-8-3-6-18(13-21)7-5-15(23)20(12-18)9-4-10-22/h11,22H,2-10,12-13H2,1H3
• InChIKey: OWNLLOBWDNWJIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86387455
• LogD (pH = 7.4): 0.86387485
• Log P: 0.66387486
• 摩尔折射率: 95.237 cm^3
• 极化性: 36.301598 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7