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

• ChemBase编号: 645831
• 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)Cc1ncccc1)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O2/c1-23-20(27)25(15-17-7-3-2-4-8-17)19(26)21(23)10-13-24(14-11-21)16-18-9-5-6-12-22-18/h2-9,12H,10-11,13-16H2,1H3
• InChIKey: SXSOZEIZRTWKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-methyl-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-methyl-8-(2-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): -0.4008846
• LogD (pH = 7.4): 1.2251905
• Log P: 1.5648307
• 摩尔折射率: 102.8765 cm^3
• 极化性: 39.919907 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: -2.91
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4