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

• ChemBase编号: 536869
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCc3ccccc3)CC2)onc(c1)C
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C22H27N3O3/c1-17-14-19(28-23-17)21(27)24-12-9-22(10-13-24)15-20(26)25(16-22)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,14H,5,8-13,15-16H2,1H3
• InChIKey: NZNKKJRDYSEHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methyl-1,2-oxazole-5-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-methyl-1,2-oxazole-5-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-methylisoxazol-5-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): 1.5848311
• LogD (pH = 7.4): 1.5848325
• Log P: 1.5848325
• 摩尔折射率: 107.3705 cm^3
• 极化性: 40.53158 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5