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

• ChemBase编号: 534835
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C27H29N5O2/c33-25-27(11-17-30(18-12-27)20-23-8-14-28-15-9-23)32(16-10-22-5-2-1-3-6-22)26(34)31(25)21-24-7-4-13-29-19-24/h1-9,13-15,19H,10-12,16-18,20-21H2
• InChIKey: XLALHPASJQZZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-(3-pyridinylmethyl)-8-(4-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.50113374
• LogD (pH = 7.4): 1.3445728
• Log P: 2.2788208
• 摩尔折射率: 130.6094 cm^3
• 极化性: 50.45641 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.61
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7