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

• ChemBase编号: 483938
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)Cc1ccccn1
• InChI: InChI=1S/C21H25N5O2/c1-2-26-20(28)25(16-18-7-3-4-11-23-18)19(27)21(26)8-12-24(13-9-21)15-17-6-5-10-22-14-17/h3-7,10-11,14H,2,8-9,12-13,15-16H2,1H3
• InChIKey: ZCUZTADXUANPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(2-pyridinylmethyl)-8-(3-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): -1.9404287
• LogD (pH = 7.4): -0.14905404
• Log P: 0.70396614
• 摩尔折射率: 105.4682 cm^3
• 极化性: 40.86664 Å^3
• 极化表面积: 69.64 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: 0
• Log P: 0.13
• LOG S: -2.33
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4