methyl 8-{[4-(furan-2-yl)phenyl]methyl}-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 500164
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1ccc(c2occc2)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)c1ccco1)C(=O)OC
• InChI: InChI=1S/C24H28N2O5/c1-3-14-31-26-22(27)16-20(23(28)29-2)24(26)10-12-25(13-11-24)17-18-6-8-19(9-7-18)21-5-4-15-30-21/h3-9,15,20H,1,10-14,16-17H2,2H3
• InChIKey: SHVPMJMQXQFFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{[4-(furan-2-yl)phenyl]methyl}-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-{[4-(furan-2-yl)phenyl]methyl}-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[4-(2-furyl)benzyl]-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): -0.38571265
• LogD (pH = 7.4): 1.3755355
• Log P: 2.4334855
• 摩尔折射率: 116.0029 cm^3
• 极化性: 46.41351 Å^3
• 极化表面积: 72.22 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: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.92
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 8