N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 391242
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1ccc(cc1)C)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O2S/c1-15-5-7-18(8-6-15)26-11-10-22-20(25)16-12-19(24)23(13-16)14-17-4-2-3-9-21-17/h2-9,16H,10-14H2,1H3,(H,22,25)
• InChIKey: WXOPASVRDXYGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{2-[(4-methylphenyl)thio]ethyl}-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.395997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6937125
• LogD (pH = 7.4): 1.7111712
• Log P: 1.7113987
• 摩尔折射率: 103.9852 cm^3
• 极化性: 40.24902 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.73
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7