methyl 8-[1-(ethoxycarbonyl)piperidin-4-yl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 415112
• 分子式: C21H33N3O6
• 平均质量: 423.50322
• 单一同位素质量: 423.23693579
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(C1CCN(C(=O)OCC)CC1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)C1CCN(CC1)C(=O)OCC)C(=O)OC
• InChI: InChI=1S/C21H33N3O6/c1-4-14-30-24-18(25)15-17(19(26)28-3)21(24)8-12-22(13-9-21)16-6-10-23(11-7-16)20(27)29-5-2/h4,16-17H,1,5-15H2,2-3H3
• InChIKey: JPKLJFIXFFGXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[1-(ethoxycarbonyl)piperidin-4-yl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[1-(ethoxycarbonyl)piperidin-4-yl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[1-(ethoxycarbonyl)-4-piperidinyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8212128
• LogD (pH = 7.4): -1.1280501
• Log P: 0.23133995
• 摩尔折射率: 109.9577 cm^3
• 极化性: 43.158962 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.31
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 8