1-(2-phenylethyl)-8-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 482503
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCCc1ccccc1)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C30H34N4O2/c35-28-30(17-22-32(23-18-30)20-9-14-25-10-3-1-4-11-25)34(21-16-26-12-5-2-6-13-26)29(36)33(28)24-27-15-7-8-19-31-27/h1-8,10-13,15,19H,9,14,16-18,20-24H2
• InChIKey: ACGKISKLNYWKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-8-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-8-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-8-(3-phenylpropyl)-3-(2-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): 0.9540693
• LogD (pH = 7.4): 2.3700533
• Log P: 4.311195
• 摩尔折射率: 141.6001 cm^3
• 极化性: 54.978497 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.91
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9