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

• ChemBase编号: 443356
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-23-20(27)25(16-18-8-5-11-22-14-18)19(26)21(23)9-12-24(13-10-21)15-17-6-3-2-4-7-17/h2-8,11,14H,9-10,12-13,15-16H2,1H3
• InChIKey: BVNWTBLUCHZVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-benzyl-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-benzyl-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-benzyl-1-methyl-3-(3-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): -1.7047548
• LogD (pH = 7.4): 0.024180131
• Log P: 1.4833587
• 摩尔折射率: 103.3987 cm^3
• 极化性: 39.919075 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.62
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4