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

• ChemBase编号: 555331
• 分子式: C25H28ClN3O3
• 平均质量: 453.96112
• 单一同位素质量: 453.18191945
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C/C(=C/c1ccccc1)/Cl)C
• InChI: InChI=1S/C25H28ClN3O3/c1-27-24(31)29(17-20-8-10-22(32-2)11-9-20)23(30)25(27)12-14-28(15-13-25)18-21(26)16-19-6-4-3-5-7-19/h3-11,16H,12-15,17-18H2,1-2H3/b21-16-
• InChIKey: KCSVVOXLFSVTDT-PGMHBOJBSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1-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]-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-3-(4-methoxybenzyl)-1-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): 1.582519
• LogD (pH = 7.4): 3.131981
• Log P: 3.3900387
• 摩尔折射率: 127.0536 cm^3
• 极化性: 48.682827 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: 3.48
• LOG S: -4.75
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5