4-methyl-2-(2-{[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]formamido}ethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 627963
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: c1(c(nc(s1)CCNC(=O)C1CN(C(=O)C1)Cc1ncccc1)C)C(=O)O
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C18H20N4O4S/c1-11-16(18(25)26)27-14(21-11)5-7-20-17(24)12-8-15(23)22(9-12)10-13-4-2-3-6-19-13/h2-4,6,12H,5,7-10H2,1H3,(H,20,24)(H,25,26)
• InChIKey: QNYQFJBNPNCMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(2-{[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]formamido}ethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-(2-{[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]formamido}ethyl)-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-[2-({[5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}amino)ethyl]-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0105217
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7076786
• LogD (pH = 7.4): -3.8129663
• Log P: -1.6188648
• 摩尔折射率: 97.3721 cm^3
• 极化性: 37.460293 Å^3
• 极化表面积: 112.49 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: 6
• 质子供体: 2
• Log P: -0.29
• LOG S: -1.79
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 7