2-ethyl-9-[(2-ethylpyrimidin-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 418483
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: N1(CC(CC2(C1)CCN(Cc1nc(ncc1)CC)CC2)c1ccccc1)CC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1ccnc(n1)CC)c1ccccc1
• InChI: InChI=1S/C24H34N4/c1-3-23-25-13-10-22(26-23)18-28-14-11-24(12-15-28)16-21(17-27(4-2)19-24)20-8-6-5-7-9-20/h5-10,13,21H,3-4,11-12,14-19H2,1-2H3
• InChIKey: RWORHLQPMIVPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(2-ethylpyrimidin-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-[(2-ethylpyrimidin-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(2-ethylpyrimidin-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• LogD (pH = 7.4): 1.1477215
• Log P: 4.0315366
• 摩尔折射率: 116.8459 cm^3
• 极化性: 45.397804 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6373948

Provided by Chembridge

• Log P: 3.38
• LOG S: -3.84
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0