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

• ChemBase编号: 331281
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)C/C(=C/C)/C
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)C/C(=C/C)/C)C(=O)OC
• InChI: InChI=1S/C18H28N2O4/c1-5-11-24-20-16(21)12-15(17(22)23-4)18(20)7-9-19(10-8-18)13-14(3)6-2/h5-6,15H,1,7-13H2,2-4H3/b14-6+
• InChIKey: HRSVLPHEQSIUHT-MKMNVTDBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2E)-2-methylbut-2-en-1-yl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2E)-2-methylbut-2-en-1-yl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[(2E)-2-methyl-2-buten-1-yl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4556713
• LogD (pH = 7.4): 0.30568728
• Log P: 1.3627865
• 摩尔折射率: 92.9814 cm^3
• 极化性: 36.14743 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.67
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7