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

• ChemBase编号: 508103
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: C1(C(=O)N(Cc2nccs2)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1nccs1)C)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C16H18N4O2S/c1-19(11-14-18-5-6-23-14)16(22)13-7-15(21)20(10-13)9-12-3-2-4-17-8-12/h2-6,8,13H,7,9-11H2,1H3
• InChIKey: SHCFSZUWTJOTAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44610673
• LogD (pH = 7.4): -0.37465078
• Log P: -0.3736387
• 摩尔折射率: 86.4598 cm^3
• 极化性: 33.26554 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: -0.29
• LOG S: -1.37
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5