8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 402896
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1occc1)/C)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccco1)/C)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H33N3O5/c1-20(16-23-8-5-14-34-23)18-27-11-9-26(10-12-27)24(30)28(25(31)29(26)13-15-32-2)19-21-6-4-7-22(17-21)33-3/h4-8,14,16-17H,9-13,15,18-19H2,1-3H3/b20-16+
• InChIKey: VMQPPLAQGSZADE-CAPFRKAQSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19086647
• LogD (pH = 7.4): 1.5827823
• Log P: 2.409908
• 摩尔折射率: 130.0538 cm^3
• 极化性: 49.952095 Å^3
• 极化表面积: 75.46 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: 2.73
• LOG S: -3.7
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 7