ethyl 5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 645610
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C18H27N3O5/c1-4-25-17(23)14-12(2)15(20-13(14)3)16(22)21-6-8-26-18(10-21)9-19-5-7-24-11-18/h19-20H,4-11H2,1-3H3
• InChIKey: HPGDNUDJVCDZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: ethyl 5-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.090431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4982781
• LogD (pH = 7.4): -1.007233
• Log P: 0.5265226
• 摩尔折射率: 96.9641 cm^3
• 极化性: 36.936768 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.1
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 4