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

• ChemBase编号: 515557
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC(c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)CC(c1ccccc1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C27H32N2O4/c1-3-18-33-29-25(30)19-24(26(31)32-2)27(29)14-16-28(17-15-27)20-23(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h3-13,23-24H,1,14-20H2,2H3
• InChIKey: AXENAAMNINNJKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.858414
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13027646
• LogD (pH = 7.4): 1.4213237
• Log P: 3.5134516
• 摩尔折射率: 127.7974 cm^3
• 极化性: 49.95974 Å^3
• 极化表面积: 59.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.79
• 极化表面积: 59.08 Å^2