8-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 794744
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CCC3(N(CC(C3)c3ccccc3)C)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-4-19-23-16(2)20(27-19)21(26)25-12-10-22(11-13-25)14-18(15-24(22)3)17-8-6-5-7-9-17/h5-9,18H,4,10-15H2,1-3H3
• InChIKey: HOLKCPMDAXVAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-1-methyl-3-phenyl-1,8-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): -1.4708074
• LogD (pH = 7.4): -0.28871524
• Log P: 1.9432507
• 摩尔折射率: 106.6241 cm^3
• 极化性: 40.678257 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3