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

• ChemBase编号: 490766
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)Cc1ccccn1
• InChI: InChI=1S/C20H30N4O2/c1-5-24-18(26)23(14-16-8-6-7-11-21-16)17(25)20(24)9-12-22(13-10-20)15-19(2,3)4/h6-8,11H,5,9-10,12-15H2,1-4H3
• InChIKey: QRHPQMGKMXBISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropyl)-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-dimethylpropyl)-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-dimethylpropyl)-1-ethyl-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): -1.5493016
• LogD (pH = 7.4): -0.1588677
• Log P: 1.8194695
• 摩尔折射率: 101.1548 cm^3
• 极化性: 39.53748 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.74
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4