9-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 318438
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: N1(CC(CC2(C1)CCN(Cc1cnc(nc1)CC)CC2)c1ccccc1)C
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H32N4/c1-3-22-24-14-19(15-25-22)16-27-11-9-23(10-12-27)13-21(17-26(2)18-23)20-7-5-4-6-8-20/h4-8,14-15,21H,3,9-13,16-18H2,1-2H3
• InChIKey: GGTBLLBOOORESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(2-ethyl-5-pyrimidinyl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.500267
• LogD (pH = 7.4): 0.55959475
• Log P: 3.5226421
• 摩尔折射率: 112.6195 cm^3
• 极化性: 43.551197 Å^3
• 极化表面积: 32.26 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: 2.85
• LOG S: -3.28
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4