8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 517168
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1cnc(nc1)C1CCCCC1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-2-25-19(27)23-18(26)20(25)8-10-24(11-9-20)14-15-12-21-17(22-13-15)16-6-4-3-5-7-16/h12-13,16H,2-11,14H2,1H3,(H,23,26,27)
• InChIKey: NFTCCQJLUUELQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2-cyclohexyl-5-pyrimidinyl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.457353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5977412
• LogD (pH = 7.4): 1.1288178
• Log P: 1.6473669
• 摩尔折射率: 103.2858 cm^3
• 极化性: 39.696316 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.2
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4