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

• ChemBase编号: 866316
• 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)Cc1ccncc1)Cc1ccccc1)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-23-19(26)21(25(20(23)27)16-17-5-3-2-4-6-17)9-13-24(14-10-21)15-18-7-11-22-12-8-18/h2-8,11-12H,9-10,13-16H2,1H3
• InChIKey: DYDFTPOAMXICMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-methyl-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-methyl-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-methyl-8-(4-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): -1.2377948
• LogD (pH = 7.4): 0.53645766
• Log P: 1.4833587
• 摩尔折射率: 103.3987 cm^3
• 极化性: 39.91888 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: -2.22
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4