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

• ChemBase编号: 392459
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(noc(c1)CC)C(=O)N1CCC2(N(C(=O)C(C2)c2ccccc2)C)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-3-16-13-18(22-27-16)20(26)24-11-9-21(10-12-24)14-17(19(25)23(21)2)15-7-5-4-6-8-15/h4-8,13,17H,3,9-12,14H2,1-2H3
• InChIKey: AIVGVBFNGIWZQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.82498
• LogD (pH = 7.4): 1.82498
• Log P: 1.82498
• 摩尔折射率: 102.8502 cm^3
• 极化性: 38.694992 Å^3
• 极化表面积: 66.65 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: 0.84
• LOG S: -2.6
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3