8-(5-ethyl-1,2-oxazole-3-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 568413
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(noc(c1)CC)C(=O)N1CCC2(CN(C(=O)C2)CCCc2ccccc2)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-2-19-15-20(24-29-19)22(28)25-13-10-23(11-14-25)16-21(27)26(17-23)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,15H,2,6,9-14,16-17H2,1H3
• InChIKey: MVEGGLFKFDVSRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,2-oxazole-3-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-ethyl-1,2-oxazole-3-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-ethylisoxazol-3-yl)carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6413949
• LogD (pH = 7.4): 2.6413953
• Log P: 2.6413953
• 摩尔折射率: 112.2032 cm^3
• 极化性: 42.37144 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.7
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6