methyl 8-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 821107
• 分子式: C21H28N2O6
• 平均质量: 404.45682
• 单一同位素质量: 404.19473663
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(CC2)C/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)C/C=C/c1ccc(c(c1)OC)O)OC
• InChI: InChI=1S/C21H28N2O6/c1-27-18-13-15(6-7-17(18)24)5-4-10-22-11-8-21(9-12-22)16(20(26)28-2)14-19(25)23(21)29-3/h4-7,13,16,24H,8-12,14H2,1-3H3/b5-4+
• InChIKey: GLRXRIZSMWSCDE-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 9.995983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2199684
• LogD (pH = 7.4): 0.5276689
• Log P: 1.1434427
• 摩尔折射率: 108.0758 cm^3
• 极化性: 41.84363 Å^3
• 极化表面积: 88.54 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: 1
• Log P: 1.12
• LOG S: -3.1
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 7