9-(1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 715181
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1nocc1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(c1ccon1)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c24-17-3-5-19(14-23(17)13-15-2-1-8-20-12-15)6-9-22(10-7-19)18(25)16-4-11-26-21-16/h1-2,4,8,11-12H,3,5-7,9-10,13-14H2
• InChIKey: HBMDONHJRWADLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(isoxazol-3-ylcarbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 摩尔折射率: 95.6176 cm^3
• 极化性: 36.06266 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34070358
• LogD (pH = 7.4): 0.41196835
• Log P: 0.412978

Provided by Chembridge

• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -1.35
• LOG S: -0.64