8-(6-cyclopropylpyrimidin-4-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 336840
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1C(=O)N(C2(C1=O)CCN(c1cc(C3CC3)ncn1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C16H21N5O2/c1-2-21-15(23)19-14(22)16(21)5-7-20(8-6-16)13-9-12(11-3-4-11)17-10-18-13/h9-11H,2-8H2,1H3,(H,19,22,23)
• InChIKey: BMVXKIVYFRLLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-cyclopropylpyrimidin-4-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(6-cyclopropylpyrimidin-4-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(6-cyclopropylpyrimidin-4-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.453824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5379994
• LogD (pH = 7.4): 0.85207075
• Log P: 0.8584506
• 摩尔折射率: 85.6493 cm^3
• 极化性: 31.979576 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.81
• LOG S: -2.73
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3