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

• ChemBase编号: 564366
• 分子式: C21H26N2O6
• 平均质量: 402.44094
• 单一同位素质量: 402.17908656
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c3OCOc3ccc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cccc2c1OCO2)C(=O)OC
• InChI: InChI=1S/C21H26N2O6/c1-3-11-29-23-18(24)12-16(20(25)26-2)21(23)7-9-22(10-8-21)13-15-5-4-6-17-19(15)28-14-27-17/h3-6,16H,1,7-14H2,2H3
• InChIKey: WXRPLWRUVRUZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2H-1,3-benzodioxol-4-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2H-1,3-benzodioxol-4-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(1,3-benzodioxol-4-ylmethyl)-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): -0.85641396
• LogD (pH = 7.4): 0.8559465
• Log P: 1.349247
• 摩尔折射率: 104.2427 cm^3
• 极化性: 41.11949 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.72
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 7