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

• ChemBase编号: 608918
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C)Cc1ccccn1
• InChI: InChI=1S/C16H22N4O2/c1-3-20-15(22)19(12-13-6-4-5-9-17-13)14(21)16(20)7-10-18(2)11-8-16/h4-6,9H,3,7-8,10-12H2,1-2H3
• InChIKey: WTMPENYYLWNZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-methyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-methyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-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): -2.8153546
• LogD (pH = 7.4): -1.0813142
• Log P: 0.19716547
• 摩尔折射率: 83.0125 cm^3
• 极化性: 32.181667 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.33
• LOG S: -1.36
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2