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

• ChemBase编号: 486600
• 分子式: C20H26ClN3O3
• 平均质量: 391.89174
• 单一同位素质量: 391.16626939
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)C
• InChI: InChI=1S/C20H26ClN3O3/c1-22-18(25)20(24(19(22)26)12-13-27-2)8-10-23(11-9-20)15-17(21)14-16-6-4-3-5-7-16/h3-7,14H,8-13,15H2,1-2H3/b17-14-
• InChIKey: NWTWKGSFLVSKLA-VKAVYKQESA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(2-methoxyethyl)-3-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-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-(2-methoxyethyl)-3-methyl-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): -0.009515826
• LogD (pH = 7.4): 1.5281516
• Log P: 1.7762613
• 摩尔折射率: 107.0213 cm^3
• 极化性: 40.96905 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.15
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5