2-ethyl-9-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 532501
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1oc(nc1C)CC)c1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-4-21-25-18(3)22(29-21)23(28)27-13-11-24(12-14-27)15-20(16-26(5-2)17-24)19-9-7-6-8-10-19/h6-10,20H,4-5,11-17H2,1-3H3
• InChIKey: VTVOMDHUEQQMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-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): -0.6283781
• LogD (pH = 7.4): 0.57609093
• Log P: 2.7801297
• 摩尔折射率: 116.0276 cm^3
• 极化性: 44.361427 Å^3
• 极化表面积: 49.58 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: 2.38
• LOG S: -4.12
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4