2-[7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-4-carboxamide

• ChemBase编号: 620256
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(c2cc(C(=O)N)ccn2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1nccc(c1)C(=O)N)C1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c20-17(24)14-2-7-21-16(12-14)22-9-6-19(13-22)5-1-8-23(18(19)25)15-3-10-26-11-4-15/h2,7,12,15H,1,3-6,8-11,13H2,(H2,20,24)
• InChIKey: WBTMYNPROMJPCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-4-carboxamide
• 别名: 2-[6-oxo-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]dec-2-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.855163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15586346
• LogD (pH = 7.4): 0.22090983
• Log P: 0.2218102
• 摩尔折射率: 98.81 cm^3
• 极化性: 37.099483 Å^3
• 极化表面积: 88.76 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.21
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 3