3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 577586
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C17H27N3O3/c1-12-10-13(2)18-15(21)14(12)16(22)20-8-5-6-17(23,7-9-20)11-19(3)4/h10,23H,5-9,11H2,1-4H3,(H,18,21)
• InChIKey: ABYAHTONFCLMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}carbonyl)-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.03963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8076875
• LogD (pH = 7.4): -2.2988658
• Log P: -0.6254232
• 摩尔折射率: 92.1139 cm^3
• 极化性: 34.67385 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -0.51
• LOG S: -2.42
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3