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

• ChemBase编号: 516897
• 分子式: C23H32N2O6
• 平均质量: 432.50998
• 单一同位素质量: 432.22603675
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(c(c1OC)C)OC)C(=O)OC
• InChI: InChI=1S/C23H32N2O6/c1-6-13-31-25-20(26)14-18(22(27)30-5)23(25)9-11-24(12-10-23)15-17-7-8-19(28-3)16(2)21(17)29-4/h6-8,18H,1,9-15H2,2-5H3
• InChIKey: YRKDFQHTSDNSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(2,4-dimethoxy-3-methylbenzyl)-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): -0.44741094
• LogD (pH = 7.4): 1.3028305
• Log P: 1.9240924
• 摩尔折射率: 116.4434 cm^3
• 极化性: 45.435028 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: 2.17
• LOG S: -4.21
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 9