4-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 532353
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)CC(CC1)(CN(C)C)O
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C15H23N3O3/c1-4-17-7-5-12(9-13(17)19)14(20)18-8-6-15(21,11-18)10-16(2)3/h5,7,9,21H,4,6,8,10-11H2,1-3H3
• InChIKey: XZXWLGZSELJUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-1-ethylpyridin-2-one
• 别名: 4-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}carbonyl)-1-ethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.982716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3226943
• LogD (pH = 7.4): -2.7247818
• Log P: -1.1266776
• 摩尔折射率: 82.073 cm^3
• 极化性: 31.000254 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.25
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4