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

• ChemBase编号: 571065
• 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)C)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O2/c1-23-13-10-21(11-14-23)19(26)24(16-18-9-5-6-12-22-18)20(27)25(21)15-17-7-3-2-4-8-17/h2-9,12H,10-11,13-16H2,1H3
• InChIKey: FPXZSUKLPAKLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-methyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-methyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-methyl-3-(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): -1.4587371
• LogD (pH = 7.4): 0.27111536
• Log P: 1.5648307
• 摩尔折射率: 102.8765 cm^3
• 极化性: 39.91986 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: 0.98
• LOG S: -2.54
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4