2-ethyl-9-[(6-methylpyridin-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 476673
• 分子式: C24H33N3
• 平均质量: 363.53892
• 单一同位素质量: 363.26744807
• SMILES: N1(CC(CC2(C1)CCN(Cc1nc(ccc1)C)CC2)c1ccccc1)CC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1cccc(n1)C)c1ccccc1
• InChI: InChI=1S/C24H33N3/c1-3-26-17-22(21-9-5-4-6-10-21)16-24(19-26)12-14-27(15-13-24)18-23-11-7-8-20(2)25-23/h4-11,22H,3,12-19H2,1-2H3
• InChIKey: PBVAYXNMSWMVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(6-methylpyridin-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-[(6-methylpyridin-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0443246
• LogD (pH = 7.4): 0.6648021
• Log P: 3.6018405
• 摩尔折射率: 113.3649 cm^3
• 极化性: 44.476055 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -3.04
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4