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

• ChemBase编号: 524878
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)CCC(c1ccccc1)C
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)CCC(c1ccccc1)C)C(=O)OC
• InChI: InChI=1S/C23H32N2O4/c1-4-16-29-25-21(26)17-20(22(27)28-3)23(25)11-14-24(15-12-23)13-10-18(2)19-8-6-5-7-9-19/h4-9,18,20H,1,10-17H2,2-3H3
• InChIKey: LOEBXIAMHVKPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-8-(3-phenylbutyl)-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-8-(3-phenylbutyl)-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-2-oxo-8-(3-phenylbutyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5565747
• LogD (pH = 7.4): 0.91130483
• Log P: 2.7462626
• 摩尔折射率: 112.3804 cm^3
• 极化性: 44.0526 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -5.04
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9