2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 616366
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C17H23N3O3/c21-15-11-14(17(23-15)6-2-1-3-7-17)16(22)20-10-9-19-13-5-4-8-18-12-13/h4-5,8,12,14,19H,1-3,6-7,9-11H2,(H,20,22)
• InChIKey: BIAPELOZKVPLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(pyridin-3-ylamino)ethyl]-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: 2-oxo-N-[2-(pyridin-3-ylamino)ethyl]-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.387813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44831318
• LogD (pH = 7.4): 0.71942014
• Log P: 0.72480255
• 摩尔折射率: 86.1426 cm^3
• 极化性: 33.210598 Å^3
• 极化表面积: 80.32 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: 2
• Log P: -0.7
• LOG S: -2.23
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5