methyl 8-(2,2-diphenylethyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 401467
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(CC(c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)CC(c1ccccc1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C26H32N2O4/c1-3-32-28-24(29)18-23(25(30)31-2)26(28)14-16-27(17-15-26)19-22(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-23H,3,14-19H2,1-2H3
• InChIKey: CELDVZCFSSVINI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.86918
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24416545
• LogD (pH = 7.4): 1.0468817
• Log P: 3.1390097
• 摩尔折射率: 123.3833 cm^3
• 极化性: 48.358707 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.46
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8