methyl 8-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 483442
• 分子式: C22H30N2O6
• 平均质量: 418.4834
• 单一同位素质量: 418.21038669
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cc(OC)cc(c1)OC)C(=O)OC
• InChI: InChI=1S/C22H30N2O6/c1-5-10-30-24-20(25)14-19(21(26)29-4)22(24)6-8-23(9-7-22)15-16-11-17(27-2)13-18(12-16)28-3/h5,11-13,19H,1,6-10,14-15H2,2-4H3
• InChIKey: BOBYBCCKBXJQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(3,5-dimethoxybenzyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.96660954
• LogD (pH = 7.4): 0.7846371
• Log P: 1.410671
• 摩尔折射率: 111.4022 cm^3
• 极化性: 43.67286 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.71
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 9