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

• ChemBase编号: 432132
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(c(s1)C)C)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-13(2)25-16(21-12)5-7-20-18(24)15-8-17(23)22(11-15)10-14-4-3-6-19-9-14/h3-4,6,9,15H,5,7-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: XAUBBIHDCNRCNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.168113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34348524
• LogD (pH = 7.4): 0.41590455
• Log P: 0.41692895
• 摩尔折射率: 95.9103 cm^3
• 极化性: 36.772472 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: 0.5
• LOG S: -0.94
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6