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

• ChemBase编号: 442866
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: C1(C(=O)N(Cc2nc(cs2)C)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1scc(n1)C)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C17H20N4O2S/c1-12-11-24-15(19-12)10-20(2)17(23)13-7-16(22)21(8-13)9-14-5-3-4-6-18-14/h3-6,11,13H,7-10H2,1-2H3
• InChIKey: OJRZHJYEEQZKKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17862934
• LogD (pH = 7.4): -0.16102602
• Log P: -0.16079664
• 摩尔折射率: 90.5291 cm^3
• 极化性: 35.01774 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.17
• LOG S: -1.87
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5