8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 825696
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)ncoc1C
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)c1ncoc1C
• InChI: InChI=1S/C20H24N4O3/c1-15-18(22-14-27-15)19(26)23-9-3-6-20(12-23)7-5-17(25)24(13-20)11-16-4-2-8-21-10-16/h2,4,8,10,14H,3,5-7,9,11-13H2,1H3
• InChIKey: YQPWJTRNSGSQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27351832
• LogD (pH = 7.4): 0.34478313
• Log P: 0.34579277
• 摩尔折射率: 99.8807 cm^3
• 极化性: 37.81791 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -1.28
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3