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

• ChemBase编号: 781044
• 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)NCCCc1nc(cs1)C)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCCc1scc(n1)C
• InChI: InChI=1S/C18H22N4O2S/c1-13-12-25-16(21-13)5-3-7-20-18(24)15-8-17(23)22(11-15)10-14-4-2-6-19-9-14/h2,4,6,9,12,15H,3,5,7-8,10-11H2,1H3,(H,20,24)
• InChIKey: MDUICJWVJKKSJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.012852303
• LogD (pH = 7.4): 0.058715817
• Log P: 0.05972934
• 摩尔折射率: 95.609 cm^3
• 极化性: 36.85036 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.04
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7