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

• ChemBase编号: 623864
• 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)Cc1ccncc1)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)C
• InChI: InChI=1S/C16H22N4O2/c1-3-20-15(22)18(2)14(21)16(20)6-10-19(11-7-16)12-13-4-8-17-9-5-13/h4-5,8-9H,3,6-7,10-12H2,1-2H3
• InChIKey: XHNXUCYTDOMZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-methyl-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-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): -2.592529
• LogD (pH = 7.4): -0.81755346
• Log P: 0.115693584
• 摩尔折射率: 83.5347 cm^3
• 极化性: 32.180702 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: -0.14
• LOG S: -1.21
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2