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

• ChemBase编号: 547073
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)CC(C)C
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)CC(C)C)C(=O)OC
• InChI: InChI=1S/C17H28N2O4/c1-5-10-23-19-15(20)11-14(16(21)22-4)17(19)6-8-18(9-7-17)12-13(2)3/h5,13-14H,1,6-12H2,2-4H3
• InChIKey: RKEJLAQYXOVKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2-methylpropyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2-methylpropyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-isobutyl-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): -2.0184727
• LogD (pH = 7.4): -0.49465904
• Log P: 1.2458435
• 摩尔折射率: 87.6074 cm^3
• 极化性: 34.555775 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: 1.98
• LOG S: -3.26
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7