3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 793683
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C17H27N3O3/c1-6-14-12(2)9-13(15(21)19(14)5)16(22)20-8-7-17(23,11-20)10-18(3)4/h9,23H,6-8,10-11H2,1-5H3
• InChIKey: CAFWRTBSEZBFSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-6-ethyl-1,5-dimethylpyridin-2-one
• 别名: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}carbonyl)-6-ethyl-1,5-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.982712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5593567
• LogD (pH = 7.4): -1.961444
• Log P: -0.36333996
• 摩尔折射率: 92.0246 cm^3
• 极化性: 34.67385 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: -0.46
• LOG S: -2.46
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4