8-[(2-ethylpyrimidin-5-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 825383
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1cnc(nc1)CC)CC2)C
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-3-20-23-14-17(15-24-20)16-26-11-9-22(10-12-26)13-19(21(27)25(22)2)18-7-5-4-6-8-18/h4-8,14-15,19H,3,9-13,16H2,1-2H3
• InChIKey: YAFDKEPOILYLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethylpyrimidin-5-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-ethylpyrimidin-5-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-ethyl-5-pyrimidinyl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.054552503
• LogD (pH = 7.4): 1.6654612
• Log P: 2.1629295
• 摩尔折射率: 107.693 cm^3
• 极化性: 41.431522 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.2
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4