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

• ChemBase编号: 707574
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: C1(C(=O)N(CCc2c(ncs2)C)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N(CCc1scnc1C)C
• InChI: InChI=1S/C18H22N4O2S/c1-13-16(25-12-20-13)5-7-21(2)18(24)15-8-17(23)22(11-15)10-14-4-3-6-19-9-14/h3-4,6,9,12,15H,5,7-8,10-11H2,1-2H3
• InChIKey: GQUAXKZPUFWGRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03306344
• LogD (pH = 7.4): 0.10465186
• Log P: 0.10566564
• 摩尔折射率: 96.3738 cm^3
• 极化性: 36.84995 Å^3
• 极化表面积: 66.4 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: 0
• Log P: -0.44
• LOG S: -1.45
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6