methyl 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 479275
• 分子式: C22H28N2O6
• 平均质量: 416.46752
• 单一同位素质量: 416.19473663
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc2c(c1)OCCO2)C(=O)OC
• InChI: InChI=1S/C22H28N2O6/c1-3-10-30-24-20(25)14-17(21(26)27-2)22(24)6-8-23(9-7-22)15-16-4-5-18-19(13-16)29-12-11-28-18/h3-5,13,17H,1,6-12,14-15H2,2H3
• InChIKey: NUGJFBYLLLGUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(2,3-dihydro-1,4-benzodioxin-6-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): -1.1225389
• LogD (pH = 7.4): 0.6259455
• Log P: 1.239146
• 摩尔折射率: 109.4332 cm^3
• 极化性: 42.95515 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: 1.67
• LOG S: -3.66
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 7