N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,6-dimethoxypyridine-3-carboxamide

• ChemBase编号: 620479
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c1(C(=O)NC2CC3(OCC2)CCOCC3)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H24N2O5/c1-21-14-4-3-13(16(19-14)22-2)15(20)18-12-5-8-24-17(11-12)6-9-23-10-7-17/h3-4,12H,5-11H2,1-2H3,(H,18,20)
• InChIKey: MWESPQZOBMQQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,6-dimethoxypyridine-3-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,6-dimethoxypyridine-3-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2,6-dimethoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.4419365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5496
• LogD (pH = 7.4): 0.5496028
• Log P: 0.54960316
• 摩尔折射率: 88.2702 cm^3
• 极化性: 33.885883 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.44
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 4