methyl 1-ethoxy-8-(9H-fluoren-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 575555
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)C(=O)OC
• InChI: InChI=1S/C26H30N2O4/c1-3-32-28-24(29)16-23(25(30)31-2)26(28)10-12-27(13-11-26)17-18-8-9-22-20(14-18)15-19-6-4-5-7-21(19)22/h4-9,14,23H,3,10-13,15-17H2,1-2H3
• InChIKey: DOFUASAXRIUNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-(9H-fluoren-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-(9H-fluoren-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-(9H-fluoren-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 17.680252
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17500341
• LogD (pH = 7.4): 1.9096462
• Log P: 3.117345
• 摩尔折射率: 122.8771 cm^3
• 极化性: 48.97761 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -6.59
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6