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

• ChemBase编号: 705138
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(cc(no1)C1CC1)C(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C17H23N3O3/c1-2-19-11-17(10-15(19)21)5-7-20(8-6-17)16(22)14-9-13(18-23-14)12-3-4-12/h9,12H,2-8,10-11H2,1H3
• InChIKey: AWVBIYFORBQTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-2-ethyl-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): 0.263733
• LogD (pH = 7.4): 0.26373377
• Log P: 0.26373377
• 摩尔折射率: 85.5497 cm^3
• 极化性: 32.101387 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: -0.35
• LOG S: -2.53
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3