methyl 8-(2,3-dihydro-1-benzofuran-2-carbonyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 655793
• 分子式: C21H26N2O6
• 平均质量: 402.44094
• 单一同位素质量: 402.17908656
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)C1Oc3c(C1)cccc3)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)C1Cc2c(O1)cccc2)C(=O)OC
• InChI: InChI=1S/C21H26N2O6/c1-3-28-23-18(24)13-15(20(26)27-2)21(23)8-10-22(11-9-21)19(25)17-12-14-6-4-5-7-16(14)29-17/h4-7,15,17H,3,8-13H2,1-2H3
• InChIKey: WIOJCBMPSHCBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2,3-dihydro-1-benzofuran-2-carbonyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2,3-dihydro-1-benzofuran-2-carbonyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.693291
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6227412
• LogD (pH = 7.4): 0.6227412
• Log P: 0.6227412
• 摩尔折射率: 102.7373 cm^3
• 极化性: 40.399406 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.22
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5