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

• ChemBase编号: 860267
• 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)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCSc1nccn1C
• InChI: InChI=1S/C17H21N5O2S/c1-21-8-6-20-17(21)25-9-7-19-16(24)13-10-15(23)22(11-13)12-14-4-2-3-5-18-14/h2-6,8,13H,7,9-12H2,1H3,(H,19,24)
• InChIKey: VMSRLPNQVXNJBC-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-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.12546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2078935
• LogD (pH = 7.4): -0.015680596
• Log P: -0.012566593
• 摩尔折射率: 96.2688 cm^3
• 极化性: 37.11289 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