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

• ChemBase编号: 729544
• 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(Cc1ncc(cc1)CC)CC2)c1ccccc1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C24H33N3/c1-3-20-9-10-23(25-16-20)18-27-13-11-24(12-14-27)15-22(17-26(2)19-24)21-7-5-4-6-8-21/h4-10,16,22H,3,11-15,17-19H2,1-2H3
• InChIKey: APZCBWJZNGNPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-ethylpyridin-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-[(5-ethylpyridin-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(5-ethyl-2-pyridinyl)methyl]-2-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): -1.5229928
• LogD (pH = 7.4): 1.3691703
• Log P: 4.0716524
• 摩尔折射率: 113.667 cm^3
• 极化性: 44.47496 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