N-(1,4-dioxan-2-ylmethyl)-6-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 610721
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC2(OCC2)CC1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC2(CC1)CCO2)NCC1OCCOC1
• InChI: InChI=1S/C19H27N3O5/c23-17(20-11-15-13-25-9-10-26-15)16-2-1-14(21-18(16)24)12-22-6-3-19(4-7-22)5-8-27-19/h1-2,15H,3-13H2,(H,20,23)(H,21,24)
• InChIKey: FSQKIFDBNWCEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-6-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-6-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,4-dioxan-2-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: 10.172575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8698957
• LogD (pH = 7.4): -2.1304297
• Log P: -1.5475715
• 摩尔折射率: 100.9778 cm^3
• 极化性: 38.41509 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: -0.31
• LOG S: -3.0
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 5