ethyl 2,4-dimethyl-5-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}-1H-pyrrole-3-carboxylate

• ChemBase编号: 482619
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C17H23N3O5/c1-4-24-15(22)12-10(2)13(19-11(12)3)14(21)20-7-5-6-17(9-20)8-18-16(23)25-17/h19H,4-9H2,1-3H3,(H,18,23)
• InChIKey: OEHQUEWGDBWALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-dimethyl-5-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2,4-dimethyl-5-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}-1H-pyrrole-3-carboxylate
• 别名: ethyl 2,4-dimethyl-5-[(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)carbonyl]-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.078681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2033522
• LogD (pH = 7.4): 1.2032734
• Log P: 1.2033534
• 摩尔折射率: 90.6799 cm^3
• 极化性: 34.130363 Å^3
• 极化表面积: 100.73 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.48
• 极化表面积: 100.73 Å^2
• 可自由旋转的化学键: 4