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

• ChemBase编号: 357483
• 分子式: C24H32N2O6
• 平均质量: 444.52068
• 单一同位素质量: 444.22603675
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)CC(Cc1ccc2c(c1)OCO2)C)C(=O)OC
• InChI: InChI=1S/C24H32N2O6/c1-4-11-32-26-22(27)14-19(23(28)29-3)24(26)7-9-25(10-8-24)15-17(2)12-18-5-6-20-21(13-18)31-16-30-20/h4-6,13,17,19H,1,7-12,14-16H2,2-3H3
• InChIKey: DOBXTLNVQHSRQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-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): -0.8278998
• LogD (pH = 7.4): 0.6811717
• Log P: 2.4474497
• 摩尔折射率: 118.0703 cm^3
• 极化性: 46.550076 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: 3.29
• LOG S: -5.25
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 9