N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 700619
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(cs1)C)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCc1scc(n1)C
• InChI: InChI=1S/C17H20N4O2S/c1-12-11-24-15(20-12)5-7-19-17(23)13-8-16(22)21(9-13)10-14-4-2-3-6-18-14/h2-4,6,11,13H,5,7-10H2,1H3,(H,19,23)
• InChIKey: ZSOGVONCXLWHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.04391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16543657
• LogD (pH = 7.4): -0.14769118
• Log P: -0.14745997
• 摩尔折射率: 90.3318 cm^3
• 极化性: 35.01759 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -1.76
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6