methyl 2-{8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase编号: 481569
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1occc1)/C)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C/C(=C/c1ccco1)/C)CCc1ccccc1
• InChI: InChI=1S/C26H31N3O5/c1-20(17-22-9-6-16-34-22)18-27-14-11-26(12-15-27)24(31)28(19-23(30)33-2)25(32)29(26)13-10-21-7-4-3-5-8-21/h3-9,16-17H,10-15,18-19H2,1-2H3/b20-17+
• InChIKey: FLBLNOGQJPPMIT-LVZFUZTISA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.073681936
• LogD (pH = 7.4): 1.6999669
• Log P: 2.5270934
• 摩尔折射率: 128.1558 cm^3
• 极化性: 49.355156 Å^3
• 极化表面积: 83.3 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: 6
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.39
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 8