6-[(3,3-diethylpyrrolidin-1-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 325022
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(CC1)(CC)CC)C(=O)NCC1OCCOC1
• Canonical SMILES: CCC1(CC)CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C20H31N3O4/c1-3-20(4-2)7-8-23(14-20)12-15-5-6-17(19(25)22-15)18(24)21-11-16-13-26-9-10-27-16/h5-6,16H,3-4,7-14H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: BZXIFDDPTRMXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,3-diethylpyrrolidin-1-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(3,3-diethylpyrrolidin-1-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(3,3-diethylpyrrolidin-1-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.193185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2141323
• LogD (pH = 7.4): -0.47784927
• Log P: 0.5457942
• 摩尔折射率: 105.329 cm^3
• 极化性: 40.24594 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.37
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 7