7-(2-cyclohexylethyl)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 359777
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: c1(C(=O)N2CC3(CN(CCC4CCCCC4)CCC3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C22H35N3O2/c1-2-19-20(23-17-27-19)21(26)25-14-11-22(16-25)10-6-12-24(15-22)13-9-18-7-4-3-5-8-18/h17-18H,2-16H2,1H3
• InChIKey: QJCBQOWXZLBGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-cyclohexylethyl)-2-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06703274
• LogD (pH = 7.4): 1.1035405
• Log P: 3.349744
• 摩尔折射率: 108.1455 cm^3
• 极化性: 41.561466 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4