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

• ChemBase编号: 468695
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)Cc1ncccn1
• Canonical SMILES: O=C1N(Cc2ncccn2)C(=O)C2(N1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C20H23N5O2/c26-18-20(8-12-21-13-9-20)25(14-7-16-5-2-1-3-6-16)19(27)24(18)15-17-22-10-4-11-23-17/h1-6,10-11,21H,7-9,12-15H2
• InChIKey: FSFBKUWNNSEDOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-(pyrimidin-2-ylmethyl)-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: 1
• LogD (pH = 5.5): -2.2311158
• LogD (pH = 7.4): -1.435211
• Log P: 1.1078223
• 摩尔折射率: 101.1909 cm^3
• 极化性: 39.039112 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.07
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5