4,6-dimethyl-3-[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 426105
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)c3ccncc3)CCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC[C@H]1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H19N5O3/c1-11-10-12(2)21-17(25)15(11)19(26)24-9-3-4-14(24)18-22-16(23-27-18)13-5-7-20-8-6-13/h5-8,10,14H,3-4,9H2,1-2H3,(H,21,25)/t14-/m0/s1
• InChIKey: ZQRXVRRCHWFMRP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-({(2S)-2-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1923939
• LogD (pH = 7.4): 1.1928438
• Log P: 1.1929429
• 摩尔折射率: 110.9325 cm^3
• 极化性: 37.426506 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.33
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3