N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 669826
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC2(OCC2)CC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC2(CC1)CCO2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O5/c26-20(23-12-15-1-4-18-19(11-15)29-14-28-18)17-3-2-16(24-21(17)27)13-25-8-5-22(6-9-25)7-10-30-22/h1-4,11H,5-10,12-14H2,(H,23,26)(H,24,27)
• InChIKey: FIHIBACYTBVUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-(1-oxa-7-azaspiro[3.5]non-7-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.172505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3164802
• LogD (pH = 7.4): -0.5770145
• Log P: 0.00584391
• 摩尔折射率: 111.5691 cm^3
• 极化性: 42.417793 Å^3
• 极化表面积: 89.13 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: 6
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.69
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 5