1-(2-phenylethyl)-8-[(2E)-3-phenylprop-2-en-1-yl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 477395
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccccc1)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C30H32N4O2/c35-28-30(16-21-32(22-17-30)19-8-14-25-9-3-1-4-10-25)34(20-15-26-11-5-2-6-12-26)29(36)33(28)24-27-13-7-18-31-23-27/h1-14,18,23H,15-17,19-22,24H2/b14-8+
• InChIKey: YXSBZGLALVAUCW-RIYZIHGNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-8-[(2E)-3-phenylprop-2-en-1-yl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-8-[(2E)-3-phenylprop-2-en-1-yl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-8-[(2E)-3-phenyl-2-propen-1-yl]-3-(3-pyridinylmethyl)-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): 1.2640016
• LogD (pH = 7.4): 3.1021333
• Log P: 4.1064086
• 摩尔折射率: 143.0849 cm^3
• 极化性: 54.89142 Å^3
• 极化表面积: 56.75 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: 3.61
• LOG S: -5.49
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8