N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 696705
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1n(ccn1)C)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCSc1nccn1C
• InChI: InChI=1S/C17H21N5O2S/c1-21-7-5-20-17(21)25-8-6-19-16(24)14-9-15(23)22(12-14)11-13-3-2-4-18-10-13/h2-5,7,10,14H,6,8-9,11-12H2,1H3,(H,19,24)
• InChIKey: GBVQDMIEGNCHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.119463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34395343
• LogD (pH = 7.4): -0.097934596
• Log P: -0.09403848
• 摩尔折射率: 96.791 cm^3
• 极化性: 37.112057 Å^3
• 极化表面积: 80.12 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: -0.45
• LOG S: -1.45
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7