methyl 1-methoxy-2-oxo-8-[(3-phenoxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 580571
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(CC2)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1cccc(c1)Oc1ccccc1)C(=O)OC
• InChI: InChI=1S/C24H28N2O5/c1-29-23(28)21-16-22(27)26(30-2)24(21)11-13-25(14-12-24)17-18-7-6-10-20(15-18)31-19-8-4-3-5-9-19/h3-10,15,21H,11-14,16-17H2,1-2H3
• InChIKey: BEBUPJSVNWXSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-[(3-phenoxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-[(3-phenoxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-2-oxo-8-(3-phenoxybenzyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• 摩尔折射率: 115.5539 cm^3
• 极化性: 45.492943 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.876966
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.028852766
• LogD (pH = 7.4): 1.7407767
• Log P: 2.495051

Provided by Chembridge

• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.99