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

• ChemBase编号: 437183
• 分子式: C22H26N2O6
• 平均质量: 414.45164
• 单一同位素质量: 414.17908656
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)C1c3c(C(=O)C1)cccc3)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)C1CC(=O)c2c1cccc2)C(=O)OC
• InChI: InChI=1S/C22H26N2O6/c1-3-30-24-19(26)13-17(21(28)29-2)22(24)8-10-23(11-9-22)20(27)16-12-18(25)15-7-5-4-6-14(15)16/h4-7,16-17H,3,8-13H2,1-2H3
• InChIKey: HGZRUTIMRVVOBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.346992
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13663906
• LogD (pH = 7.4): 0.13663904
• Log P: 0.13663909
• 摩尔折射率: 107.0422 cm^3
• 极化性: 41.61404 Å^3
• 极化表面积: 93.22 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: 1.3
• LOG S: -3.33
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5