9-(4,6-dimethylpyridine-3-carbonyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 786318
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)c(cc(nc1)C)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1cnc(cc1C)C)c1ccccc1
• InChI: InChI=1S/C25H33N3O/c1-4-27-17-22(21-8-6-5-7-9-21)15-25(18-27)10-12-28(13-11-25)24(29)23-16-26-20(3)14-19(23)2/h5-9,14,16,22H,4,10-13,15,17-18H2,1-3H3
• InChIKey: RGKFSJQWOMHLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4,6-dimethylpyridine-3-carbonyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-(4,6-dimethylpyridine-3-carbonyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(4,6-dimethylpyridin-3-yl)carbonyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.24234512
• LogD (pH = 7.4): 1.1825756
• Log P: 3.3903856
• 摩尔折射率: 119.2574 cm^3
• 极化性: 45.652977 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 3.56
• LOG S: -5.09
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3