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

• ChemBase编号: 394447
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)Cc1cccnc1
• InChI: InChI=1S/C22H27N5O3/c1-30-14-13-27-21(29)26(17-19-3-2-8-24-15-19)20(28)22(27)6-11-25(12-7-22)16-18-4-9-23-10-5-18/h2-5,8-10,15H,6-7,11-14,16-17H2,1H3
• InChIKey: ULQNJWJYVGFMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5612428
• LogD (pH = 7.4): -0.71553624
• Log P: 0.21871081
• 摩尔折射率: 112.2853 cm^3
• 极化性: 43.410202 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: -0.17
• LOG S: -1.31
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6