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

• ChemBase编号: 339169
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccccc1)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccccc1)CC(C)C
• InChI: InChI=1S/C28H35N3O3/c1-22(2)20-31-27(33)30(21-24-11-13-25(34-3)14-12-24)26(32)28(31)15-18-29(19-16-28)17-7-10-23-8-5-4-6-9-23/h4-14,22H,15-21H2,1-3H3/b10-7+
• InChIKey: QPCWFXPIGLCZCH-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-[(2E)-3-phenylprop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-[(2E)-3-phenylprop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(4-methoxybenzyl)-8-[(2E)-3-phenyl-2-propen-1-yl]-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): 1.6269039
• LogD (pH = 7.4): 3.3943045
• Log P: 4.3975787
• 摩尔折射率: 136.0816 cm^3
• 极化性: 52.384617 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.02
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6