2-[(2-ethylpyrimidin-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 378250
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C16H24N4O/c1-3-14-17-8-5-13(18-14)11-20-10-7-16(12-20)6-4-9-19(2)15(16)21/h5,8H,3-4,6-7,9-12H2,1-2H3
• InChIKey: ISMPCNCAZUVLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethylpyrimidin-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2-ethylpyrimidin-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-ethylpyrimidin-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2390829
• LogD (pH = 7.4): 0.5433858
• Log P: 1.2999805
• 摩尔折射率: 82.607 cm^3
• 极化性: 31.835125 Å^3
• 极化表面积: 49.33 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: -2.73
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3