N-(6-cyanopyridin-3-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 714583
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C14H15N5O3/c15-7-10-1-2-11(8-16-10)18-12(20)19-5-3-14(4-6-19)9-17-13(21)22-14/h1-2,8H,3-6,9H2,(H,17,21)(H,18,20)
• InChIKey: YQHSMMBFYLCFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-(6-cyanopyridin-3-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.899914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24940565
• LogD (pH = 7.4): -0.2494167
• Log P: -0.24940382
• 摩尔折射率: 76.9536 cm^3
• 极化性: 28.889204 Å^3
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.11
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 1