7-ethyl-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 696274
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1c(CC(=O)N2CC3(C(=O)N(CCC3)CC)CC2)c(oc1c1ccccc1)C
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-3-24-12-7-10-22(21(24)27)11-13-25(15-22)19(26)14-18-16(2)28-20(23-18)17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-15H2,1-2H3
• InChIKey: SAKDISPQJKSRTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-ethyl-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-ethyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1121871
• LogD (pH = 7.4): 2.1121938
• Log P: 2.1121938
• 摩尔折射率: 116.9314 cm^3
• 极化性: 41.405945 Å^3
• 极化表面积: 66.65 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: 2.64
• LOG S: -4.24
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4