8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 715825
• 分子式: C26H30ClN3O3
• 平均质量: 467.9877
• 单一同位素质量: 467.19756952
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H30ClN3O3/c1-3-30-25(32)29(18-21-10-7-11-23(17-21)33-2)24(31)26(30)12-14-28(15-13-26)19-22(27)16-20-8-5-4-6-9-20/h4-11,16-17H,3,12-15,18-19H2,1-2H3/b22-16-
• InChIKey: VUXIKXGOLRABCJ-JWGURIENSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-ethyl-3-(3-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9610685
• LogD (pH = 7.4): 3.4987364
• Log P: 3.7468467
• 摩尔折射率: 131.8022 cm^3
• 极化性: 50.52288 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5