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

• ChemBase编号: 352135
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1c(ncc1)CC)Cc1ncccc1
• Canonical SMILES: CCc1nccn1CCNC(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-2-16-20-7-9-22(16)10-8-21-18(25)14-11-17(24)23(12-14)13-15-5-3-4-6-19-15/h3-7,9,14H,2,8,10-13H2,1H3,(H,21,25)
• InChIKey: SATCDMOZNYFBEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.27675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2524141
• LogD (pH = 7.4): -0.43689948
• Log P: -0.24174774
• 摩尔折射率: 92.901 cm^3
• 极化性: 35.88025 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: -1.12
• LOG S: -0.74
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7